CHEMBL311709 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 5.0122 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 2.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 2.9407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3192 3.9201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 4.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 32 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL311709 > 129195 > CHEMBL311709 > 129195 > > 645 > 14770469 > Solubility > 43700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325737 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 6.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2325737 > 1519919 > CHEMBL2325737 > 1519919 > > 4740 > 14770485 > Solubility > 46800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1726 -OEChem-10291521012D 28 29 0 1 0 0 0 0 0999 V2000 -4.1138 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -3.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -1.7526 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -2.2513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 9 28 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > CHEMBL1726 > 554892 > CHEMBL1726 > 554892 > NISOLDIPINE > 1353 > 14768623 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023802 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 -3.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5669 -3.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2460 -2.7341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1647 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7699 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0335 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -4.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -5.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 34 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 10 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2023802 > 1339184 > CHEMBL2023802 > 1339184 > > 4324 > 14768630 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249927 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 2.1335 -5.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -3.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -3.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -4.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9957 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 38 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 37 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 26 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > CHEMBL249927 > 413929 > CHEMBL249927 > 413929 > > 2602 > 14768635 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL218677 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -4.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -6.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL218677 > 359373 > CHEMBL218677 > 359373 > > 1228 > 14768643 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL168563 -OEChem-10291521012D 46 52 0 1 0 0 0 0 0999 V2000 -3.8341 1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8290 -0.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 2.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7783 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0806 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4054 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7102 -1.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 -1.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6626 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0150 -2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9922 -2.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3426 -3.2369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 -4.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9634 -5.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7662 -4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 -5.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4605 -5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 2.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 4.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 5.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 3.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 18 39 1 0 0 0 0 39 46 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 M END > CHEMBL168563 > 280210 > CHEMBL168563 > 280210 > > 2333 > 14768649 > Solubility > 2400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036575 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 0.8675 2.5129 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 -4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -6.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -8.3549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -9.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 -9.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -10.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -11.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -11.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -10.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -9.9837 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -7.5390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 -6.5848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 29 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 27 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 11 28 2 0 0 0 0 28 29 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL2036575 > 1346111 > CHEMBL2036575 > 1346111 > > 3354 > 14768655 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL55424 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -3.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -4.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > CHEMBL55424 > 88353 > CHEMBL55424 > 88353 > > 184 > 14768662 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1400083 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9242 -2.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 -3.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -3.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5747 -3.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -3.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1400083 > 823967 > CHEMBL1400083 > 823967 > > 191 > 14768663 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1829763 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 2.0990 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1016 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9845 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 4.7588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -3.9959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -0.9934 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1829763 > 1176462 > CHEMBL1829763 > 1176462 > > 5770 > 14768664 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1526526 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -6.7601 2.1397 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8102 1.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6506 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 1.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -0.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7659 -2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -1.8300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1526526 > 950410 > CHEMBL1526526 > 950410 > > 2005 > 14768700 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL374656 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 -3.3813 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -2.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5039 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL374656 > 367351 > CHEMBL374656 > 367351 > > 910 > 14769568 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL96076 -OEChem-10291521012D 24 27 0 1 0 0 0 0 0999 V2000 7.9890 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2924 -1.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6188 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 1.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.9615 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3095 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 -1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -2.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 -2.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL96076 > 153537 > CHEMBL96076 > 153537 > > 1098 > 14770499 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158771 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 6.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 6.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 7.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 8.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 4 15 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2158771 > 1425311 > CHEMBL2158771 > 1425311 > > 3159 > 14770509 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL535038 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7974 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL535038 > 541259 > CHEMBL535038 > 541259 > > 1327 > 14768668 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL165790 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -1.7380 3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL165790 > 273921 > CHEMBL165790 > 273921 > IPRIFLAVONE > 466 > 14768676 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809198 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 1.6026 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -6.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -4.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -3.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -3.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -2.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1809198 > 1166901 > CHEMBL1809198 > 1166901 > > 4987 > 14768679 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL433068 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 6.9371 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 23 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL433068 > 66755 > CHEMBL433068 > 66755 > > 2864 > 14768524 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL101253 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 -0.8673 -4.5031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -4.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -2.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL101253 > 165012 > CHEMBL101253 > 165012 > VATALANIB > 264 > 14768532 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158840 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 5.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 6.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 7.2304 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 14 1 0 0 0 0 14 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 33 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2158840 > 1425380 > CHEMBL2158840 > 1425380 > > 3050 > 14760913 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL212761 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 -6.9289 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 -1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 -0.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 -2.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1998 -1.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -2.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -4.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL212761 > 352911 > CHEMBL212761 > 352911 > > 4251 > 14760918 > Solubility > 426600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1704805 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 4.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 3.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1704805 > 1085536 > CHEMBL1704805 > 1085536 > > 1136 > 14760919 > Solubility > 426600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401418 -OEChem-10291521012D 46 52 0 1 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -8.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -9.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -10.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -10.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -9.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -8.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 44 1 0 0 0 0 40 41 1 0 0 0 0 41 46 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > CHEMBL401418 > 417888 > CHEMBL401418 > 417888 > > 2435 > 14760920 > Solubility > 426600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207235 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 0.3522 -4.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.0426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6207 -3.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1781 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 31 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 6 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL207235 > 346406 > CHEMBL207235 > 346406 > > 2963 > 14760925 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL247828 -OEChem-10291521012D 41 43 0 1 0 0 0 0 0999 V2000 0.9228 2.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7829 -0.6221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 0.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 0.8809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1181 0.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3578 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 1.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 2.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 3.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 2.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 4.1580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4065 4.0013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 1.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 2.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 4.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 3.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 4.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 5.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 M END > CHEMBL247828 > 414914 > CHEMBL247828 > 414914 > > 4770 > 14768800 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809059 -OEChem-10291521012D 37 42 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8545 -1.2249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7702 -1.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7248 -1.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3976 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3747 -1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0476 -2.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1569 -0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8088 0.5565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8887 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5972 -0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 37 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL1809059 > 1166760 > CHEMBL1809059 > 1166760 > > 5093 > 14768804 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940118 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6747 -2.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6674 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4023 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4096 -2.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -3.4803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -1.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2552 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1343 -1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 30 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 29 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 14 28 2 0 0 0 0 28 29 1 0 0 0 0 9 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1940118 > 1274969 > CHEMBL1940118 > 1274969 > > 3375 > 14768558 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645494 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -1.7409 4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 3.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1645494 > 1060617 > CHEMBL1645494 > 1060617 > > 5246 > 14760938 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1351571 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1351571 > 775455 > CHEMBL1351571 > 775455 > 4-BENZYLOXYANILINE > 296 > 14760940 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL179858 -OEChem-10291521012D 38 41 0 0 0 0 0 0 0999 V2000 -5.2093 -5.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 -4.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 -4.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -3.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -5.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 38 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 19 35 1 0 0 0 0 35 36 1 0 0 0 0 10 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL179858 > 305059 > CHEMBL179858 > 305059 > > 867 > 14760956 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL117563 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -2.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -2.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -3.3901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -4.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -4.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -3.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -3.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > CHEMBL117563 > 193946 > CHEMBL117563 > 193946 > > 1002 > 14768809 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325733 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 6.7921 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 5.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 7.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 6.9647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2325733 > 1519915 > CHEMBL2325733 > 1519915 > > 4751 > 14768811 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158775 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -4.0039 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 3.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 5.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 6.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 10 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL2158775 > 1425315 > CHEMBL2158775 > 1425315 > > 3101 > 14760810 > Solubility > 263000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL232432 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL232432 > 394023 > CHEMBL232432 > 394023 > > 2020 > 14768591 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452824 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 5.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 5.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 6.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 6.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 8.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 9.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 9.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 10.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 11.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 11.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 6.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 3.0091 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7358 2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 3.5078 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 29 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > CHEMBL452824 > 450275 > CHEMBL452824 > 450275 > > 3379 > 14768594 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL508129 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL508129 > 452954 > CHEMBL508129 > 452954 > > 3400 > 14760972 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031238 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -6.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 -6.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -5.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2031238 > 1343301 > CHEMBL2031238 > 1343301 > > 2375 > 14762162 > Solubility > 1288200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL57990 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL57990 > 88204 > CHEMBL57990 > 88204 > > 422 > 14762163 > Solubility > 1288200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL182380 -OEChem-10291521012D 38 41 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 -1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 0.5141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 1.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 -0.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9238 1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 M END > CHEMBL182380 > 305178 > CHEMBL182380 > 305178 > > 1110 > 14760824 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL224554 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL224554 > 376142 > CHEMBL224554 > 376142 > > 131 > 14770320 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL84597 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -0.9606 -3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > CHEMBL84597 > 137548 > CHEMBL84597 > 137548 > > 1635 > 14770327 > Solubility > 23400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1491421 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 -2.0000 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 1.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 1.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3306 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 2.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8306 1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 0.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -2.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -0.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -0.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 25 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1491421 > 915305 > CHEMBL1491421 > 915305 > > 3760 > 14770338 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1311211 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 2.5995 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1819 4.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 5.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 5.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 6.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1713 7.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 7.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 7.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 6.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 5.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 3.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 2.1479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 18 28 1 0 0 0 0 28 29 3 0 0 0 0 M END > CHEMBL1311211 > 735095 > CHEMBL1311211 > 735095 > > 2504 > 14770339 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1964629 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -0.8675 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > CHEMBL1964629 > 1285920 > CHEMBL1964629 > 1285920 > > 979 > 14770368 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163672 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > CHEMBL1163672 > 644711 > CHEMBL1163672 > 644711 > > 2599 > 14770379 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645490 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1645490 > 1060613 > CHEMBL1645490 > 1060613 > > 1745 > 14762173 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325995 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 7.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 7.9041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 7.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 7.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 8.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 9.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 8.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 36 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2325995 > 1520179 > CHEMBL2325995 > 1520179 > > 4841 > 14762185 > Solubility > 1412500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL274642 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 1.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 3.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 3.7355 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 3.3053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 4.4970 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > CHEMBL274642 > 3667 > CHEMBL274642 > 3667 > BW-755C > 124 > 14762190 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778366 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1778366 > 1146828 > CHEMBL1778366 > 1146828 > > 2512 > 14762194 > Solubility > 1479100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809058 -OEChem-10291521012D 34 39 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8546 -1.2221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7731 -1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 -1.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8153 0.5523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9012 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0684 -0.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809058 > 1166759 > CHEMBL1809058 > 1166759 > > 5069 > 14770340 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL117368 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 4.3535 1.4968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 4.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 3.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL117368 > 192030 > CHEMBL117368 > 192030 > > 1209 > 14770358 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163581 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -1.0402 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -1.0246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL2163581 > 1426999 > CHEMBL2163581 > 1426999 > > 4185 > 14759685 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762549 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 -2.5966 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 10 30 1 0 0 0 0 5 31 1 0 0 0 0 31 38 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL1762549 > 1139843 > CHEMBL1762549 > 1139843 > > 4505 > 14760838 > Solubility > 302000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257178 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 7.2909 0.4983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -1.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 -2.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -4.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7412 -3.0194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -4.9757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5114 -4.2055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 3 0 0 0 0 M END > CHEMBL257178 > 424717 > CHEMBL257178 > 424717 > > 5618 > 14760846 > Solubility > 309000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778367 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 7.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1778367 > 1146829 > CHEMBL1778367 > 1146829 > > 2470 > 14762208 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL268453 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -2.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -4.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -4.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -5.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 -6.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -7.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -7.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -6.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -8.0101 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4981 -9.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -7.5177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5989 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -4.5038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 38 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 37 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 10 14 1 0 0 0 0 14 33 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 17 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > CHEMBL268453 > 462 > CHEMBL268453 > 462 > > 537 > 14767955 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205526 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 1.7340 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 2.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7937 3.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 2.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2895 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 32 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL205526 > 345215 > CHEMBL205526 > 345215 > > 1856 > 14767959 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035037 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 3.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 4.5086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 4.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2035037 > 1344557 > CHEMBL2035037 > 1344557 > > 5605 > 14759689 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1721498 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1721498 > 1102229 > CHEMBL1721498 > 1102229 > > 2183 > 14759690 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1523435 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -2.6012 3.5100 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 4.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 4.8766 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.1461 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1523435 > 947319 > CHEMBL1523435 > 947319 > > 1121 > 14759691 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030443 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -0.8734 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 4.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 8 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL2030443 > 1342497 > CHEMBL2030443 > 1342497 > > 3751 > 14759694 > Solubility > 195000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762530 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 35 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1762530 > 1139824 > CHEMBL1762530 > 1139824 > > 4100 > 14759696 > Solubility > 195000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762529 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -2.6084 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -5.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 37 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > CHEMBL1762529 > 1139823 > CHEMBL1762529 > 1139823 > > 4441 > 14759697 > Solubility > 195000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL372361 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 5.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 5.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 6.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL372361 > 324286 > CHEMBL372361 > 324286 > > 723 > 14759699 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178941 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8143 2.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 4.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0632 5.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 5.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 6.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 7.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 7.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 8.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 1 0 0 0 18 30 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2178941 > 1439741 > CHEMBL2178941 > 1439741 > > 4965 > 14759700 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916271 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -2.2082 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -3.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -1.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -1.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 0.8225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 0.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 -2.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4838 -3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 -2.5320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 4.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1916271 > 1263726 > CHEMBL1916271 > 1263726 > > 5041 > 14759705 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1605804 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 1.1724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 -0.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -0.4494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1605804 > 1029688 > CHEMBL1605804 > 1029688 > > 3221 > 14760860 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL198752 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 6.0797 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 8 35 1 0 0 0 0 M END > CHEMBL198752 > 333641 > CHEMBL198752 > 333641 > > 2711 > 14760872 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL153843 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 6.9415 -1.9769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -2.3530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5653 -0.6136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -1.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL153843 > 255408 > CHEMBL153843 > 255408 > > 2195 > 14767969 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL186531 -OEChem-10291521012D 40 44 0 0 0 0 0 0 0999 V2000 -4.3026 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -3.4950 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -5.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -4.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -6.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4129 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2737 -3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1477 -3.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1698 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4263 -2.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 40 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 30 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL186531 > 310089 > CHEMBL186531 > 310089 > > 273 > 14767974 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL164315 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 5.2056 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -3.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -4.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -5.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -6.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -6.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -7.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -8.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -7.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -8.0255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4362 -9.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -7.5256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 36 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 11 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > CHEMBL164315 > 269123 > CHEMBL164315 > 269123 > > 1149 > 14767977 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809202 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 1.6026 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -6.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -4.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -3.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -3.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -2.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL1809202 > 1166905 > CHEMBL1809202 > 1166905 > > 4960 > 14767989 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL499520 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -1.2577 1.2606 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3767 2.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 0.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9988 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 4.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 5.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 5.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 4.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 7.0655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 6.7536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 7.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 8.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 8.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 8.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 M END > CHEMBL499520 > 466729 > CHEMBL499520 > 466729 > > 3775 > 14759720 > Solubility > 213800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163582 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3754 1.6952 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2163582 > 1427001 > CHEMBL2163582 > 1427001 > > 4209 > 14759721 > Solubility > 213800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824375 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8800 -2.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -4.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -4.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -4.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -2.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 2.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 3.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4130 3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 M END > CHEMBL1824375 > 1174475 > CHEMBL1824375 > 1174475 > > 2918 > 14759727 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL294286 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2252 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 22 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL294286 > 95202 > CHEMBL294286 > 95202 > > 190 > 14759731 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL178457 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6173 0.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 5.6456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 5.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 4.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 2.6405 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -2.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -3.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -2.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 37 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 36 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL178457 > 299265 > CHEMBL178457 > 299265 > > 1973 > 14760887 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL201297 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -4.3316 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 32 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 17 29 1 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL201297 > 337919 > CHEMBL201297 > 337919 > > 1218 > 14768003 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086689 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -4.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086689 > 1364344 > CHEMBL2086689 > 1364344 > > 5350 > 14768015 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796294 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -9.5263 -2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6647 -2.9697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7855 -1.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -4.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 8 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1796294 > 1159342 > CHEMBL1796294 > 1159342 > > 4537 > 14769584 > Solubility > 18600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401351 -OEChem-10291521012D 48 54 0 1 0 0 0 0 0999 V2000 1.6029 -11.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -10.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -10.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -10.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -9.6337 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9285 -9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -8.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -8.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 20 39 1 0 0 0 0 39 46 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 16 47 1 0 0 0 0 47 48 1 0 0 0 0 M END > CHEMBL401351 > 417884 > CHEMBL401351 > 417884 > > 2769 > 14759541 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL289959 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL289959 > 55040 > CHEMBL289959 > 55040 > > 886 > 14759584 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL370152 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -2.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 5.2354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL370152 > 330802 > CHEMBL370152 > 330802 > > 1225 > 14759585 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1426965 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 3.3119 3.2189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.9588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 2.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 3.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1426965 > 850849 > CHEMBL1426965 > 850849 > > 1644 > 14759586 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL314260 -OEChem-10291521012D 43 48 0 1 0 0 0 0 0999 V2000 3.9538 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -1.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -4.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -5.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -6.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -6.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -5.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -2.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -4.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -4.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -2.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -4.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 15 36 1 0 0 0 0 36 43 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M END > CHEMBL314260 > 140162 > CHEMBL314260 > 140162 > > 1988 > 14759590 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1200076 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5005 4.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4129 5.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 M END > CHEMBL1200076 > 674026 > CHEMBL1200076 > 674026 > > 4798 > 14768703 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL397688 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 3.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL397688 > 394050 > CHEMBL397688 > 394050 > > 2028 > 14768705 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036581 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -1.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 -1.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 -3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 -4.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9335 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3520 -3.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 -2.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1686 -1.5428 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -2.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -2.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 22 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL2036581 > 1346117 > CHEMBL2036581 > 1346117 > > 3468 > 14768711 > Solubility > 3300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL551060 -OEChem-10291521012D 26 27 0 1 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 2.5473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3683 2.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 0.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3557 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 2.6574 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 4.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 3.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 4.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 5.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > CHEMBL551060 > 562297 > CHEMBL551060 > 562297 > > 4709 > 14770527 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL572823 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 6.0667 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -3.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL572823 > 572909 > CHEMBL572823 > 572909 > > 4316 > 14770540 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086658 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 -0.8660 5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -4.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -4.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -5.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -6.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -7.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -8.5063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -8.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -8.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -9.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086658 > 1364313 > CHEMBL2086658 > 1364313 > > 5390 > 14770546 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796293 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 -3.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -5.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -6.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1796293 > 1159341 > CHEMBL1796293 > 1159341 > > 3832 > 14770613 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208487 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 1.7340 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 1.0019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.0044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -0.3636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 -2.2800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3902 -3.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3818 -2.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -2.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL208487 > 345386 > CHEMBL208487 > 345386 > > 2522 > 14760981 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL379738 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 3.4641 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL379738 > 348031 > CHEMBL379738 > 348031 > > 743 > 14759745 > Solubility > 234400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL212731 -OEChem-10291521012D 43 46 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 4.4971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 5.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 6.2365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 M END > CHEMBL212731 > 351181 > CHEMBL212731 > 351181 > > 2048 > 14759747 > Solubility > 234400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215634 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL215634 > 355767 > CHEMBL215634 > 355767 > > 437 > 14759755 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035040 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 4.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 3.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2035040 > 1344560 > CHEMBL2035040 > 1344560 > > 5517 > 14759769 > Solubility > 263000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL133839 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL133839 > 217385 > CHEMBL133839 > 217385 > > 1390 > 14759455 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809052 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3059 1.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1809052 > 1166753 > CHEMBL1809052 > 1166753 > > 4597 > 14759456 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL113690 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 1.1054 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -4.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.7149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 2.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL113690 > 182874 > CHEMBL113690 > 182874 > > 2019 > 14759466 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL92623 -OEChem-10291521012D 21 24 0 0 0 0 0 0 0999 V2000 3.6308 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -3.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL92623 > 152310 > CHEMBL92623 > 152310 > > 2739 > 14768034 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL237830 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 4.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 5.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 6.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7921 6.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6617 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6662 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8009 4.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 9 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL237830 > 403120 > CHEMBL237830 > 403120 > > 4804 > 14768041 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1944690 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.1320 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8680 2.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 6.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 7.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 8.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 8.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 8.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 8.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 8.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 8.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1912 8.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 8.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 8.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7892 8.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7847 9.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 9.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 10.0432 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 7.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 2 25 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1944690 > 1276058 > CHEMBL1944690 > 1276058 > > 3868 > 14759557 > Solubility > 117500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088093 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -5.7425 -3.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -3.7357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 26 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2088093 > 1365762 > CHEMBL2088093 > 1365762 > > 1248 > 14759564 > Solubility > 120200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL27759 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 6.0449 -8.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -9.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -10.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -10.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -10.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -9.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -8.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -7.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -7.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -4.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL27759 > 36237 > CHEMBL27759 > 36237 > ENTINOSTAT > 631 > 14759572 > Solubility > 125900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645501 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1645501 > 1060624 > CHEMBL1645501 > 1060624 > > 5114 > 14759573 > Solubility > 125900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL998 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -4.5223 -7.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -6.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 -5.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -5.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -4.0686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -3.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 0.3069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 1.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6612 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -1.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -2.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6731 -3.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL998 > 110803 > CHEMBL998 > 110803 > LORATADINE > 1885 > 14768721 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796283 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -1.7517 -8.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -8.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -7.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -6.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -7.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -7.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -4.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -5.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -8.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -9.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1796283 > 1159331 > CHEMBL1796283 > 1159331 > > 3821 > 14768723 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2059909 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -6.0549 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.0151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL2059909 > 1355685 > CHEMBL2059909 > 1355685 > > 5671 > 14770551 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086692 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 M END > CHEMBL2086692 > 1364347 > CHEMBL2086692 > 1364347 > > 5475 > 14770556 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1221659 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 5.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 6.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 6.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 7.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 3 0 0 0 0 7 21 1 0 0 0 0 M END > CHEMBL1221659 > 688087 > CHEMBL1221659 > 688087 > > 1633 > 14770559 > Solubility > 64600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336331 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 1.0873 3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 3.0088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3714 3.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5852 1.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7387 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9813 -2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 13 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2336331 > 1525999 > CHEMBL2336331 > 1525999 > > 4098 > 14770567 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164676 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 2.0723 5.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 5.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 6.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 6.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 3.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8584 4.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0891 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2164676 > 1428106 > CHEMBL2164676 > 1428106 > > 3661 > 14761001 > Solubility > 631000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL49739 -OEChem-10291521012D 26 27 0 1 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -4.0063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5923 -4.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -4.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 -6.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -5.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 26 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 9 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL49739 > 75269 > CHEMBL49739 > 75269 > > 2568 > 14761008 > Solubility > 660700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL486504 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 -1.6142 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6079 3.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 2.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 3.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -0.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -1.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -2.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -1.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL486504 > 508588 > CHEMBL486504 > 508588 > > 1027 > 14761045 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL457888 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 6.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 8.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 8.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 8.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 8.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 9.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 10.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 9.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 34 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 14 34 1 0 0 0 0 M END > CHEMBL457888 > 514965 > CHEMBL457888 > 514965 > > 2112 > 14761057 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1084327 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -6.4226 2.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 2.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 2.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -0.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1746 0.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3949 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -3.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -1.7736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 18 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 31 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1084327 > 632697 > CHEMBL1084327 > 632697 > > 2637 > 14761108 > Solubility > 1174900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1886726 -OEChem-10291521012D 21 23 0 1 0 0 0 0 0999 V2000 -1.0000 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4360 -0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -4.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 -4.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > CHEMBL1886726 > 1227297 > CHEMBL1886726 > 1227297 > > 1640 > 14761112 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384054 -OEChem-10291521012D 43 47 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6751 2.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 43 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > CHEMBL384054 > 363071 > CHEMBL384054 > 363071 > > 2034 > 14761115 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1475400 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1475400 > 899284 > CHEMBL1475400 > 899284 > > 561 > 14761120 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL367586 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL367586 > 305104 > CHEMBL367586 > 305104 > > 554 > 14759655 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035032 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 1.8723 4.5086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 4.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 2.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2035032 > 1344552 > CHEMBL2035032 > 1344552 > > 5613 > 14759660 > Solubility > 173800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL254359 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 3.4599 -6.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 -7.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -8.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -4.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL254359 > 427076 > CHEMBL254359 > 427076 > > 2004 > 14759668 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036594 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -6.8583 -1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2600 -2.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -3.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -4.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 M END > CHEMBL2036594 > 1346130 > CHEMBL2036594 > 1346130 > > 3262 > 14768771 > Solubility > 4600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079175 -OEChem-10291521012D 31 36 0 0 0 0 0 0 0999 V2000 -3.9653 -1.1363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -2.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 1.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1079175 > 616367 > CHEMBL1079175 > 616367 > > 5377 > 14768776 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1576801 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1576801 > 1000685 > CHEMBL1576801 > 1000685 > > 1065 > 14768779 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1555870 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 3.0070 0.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -1.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 -2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 -3.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -4.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -4.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -5.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 -4.9624 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -5.7861 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -6.2855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 2.2122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 6 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1555870 > 979754 > CHEMBL1555870 > 979754 > > 819 > 14768783 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL841 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.0000 7.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -3.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6212 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 6 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL841 > 62259 > CHEMBL841 > 62259 > LOPERAMIDE > 683 > 14769310 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402339 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -4.3330 1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 3.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 4.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 5.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 2.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 37 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL402339 > 437418 > CHEMBL402339 > 437418 > > 3332 > 14769315 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1094168 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 5.1881 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -1.9804 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1175 3.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 2.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 4.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1094168 > 625435 > CHEMBL1094168 > 625435 > > 3024 > 14769318 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1200211 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1200211 > 674161 > CHEMBL1200211 > 674161 > > 4733 > 14759479 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL378370 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8312 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 -3.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -2.3434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -1.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > CHEMBL378370 > 346691 > CHEMBL378370 > 346691 > > 3092 > 14759486 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL296442 -OEChem-10291521012D 43 48 0 1 0 0 0 0 0999 V2000 3.6207 -3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.9578 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9734 -3.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -5.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -6.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -7.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 -8.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -8.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -8.5832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -7.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -6.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -3.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 36 43 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M END > CHEMBL296442 > 73106 > CHEMBL296442 > 73106 > > 1211 > 14768045 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086654 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -8.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -9.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -8.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -9.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -10.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086654 > 1364309 > CHEMBL2086654 > 1364309 > > 5174 > 14768049 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1229592 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 4.3361 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 21 27 1 0 0 0 0 15 28 1 0 0 0 0 5 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1229592 > 691942 > CHEMBL1229592 > 691942 > > 5508 > 14768050 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL494846 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 3.6227 4.1736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 3.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 2.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 3.0965 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > CHEMBL494846 > 478816 > CHEMBL494846 > 478816 > > 324 > 14768062 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2042444 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 7.8272 2.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL2042444 > 1348875 > CHEMBL2042444 > 1348875 > > 1838 > 14768745 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455651 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 7.8039 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL455651 > 453172 > CHEMBL455651 > 453172 > > 3371 > 14768748 > Solubility > 4100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL103355 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -2.6025 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -3.5014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 6.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 25 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 13 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > CHEMBL103355 > 167937 > CHEMBL103355 > 167937 > > 2212 > 14768758 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL436968 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 34 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > CHEMBL436968 > 361389 > CHEMBL436968 > 361389 > > 2315 > 14768761 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL36643 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -3.0229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL36643 > 55177 > CHEMBL36643 > 55177 > > 5505 > 14770514 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1968894 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL1968894 > 1290185 > CHEMBL1968894 > 1290185 > > 3794 > 14770519 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079590 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 4.9191 3.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 2.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1079590 > 612209 > CHEMBL1079590 > 612209 > > 2784 > 14770584 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL250770 -OEChem-10291521012D 45 51 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -8.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -9.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -8.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL250770 > 417881 > CHEMBL250770 > 417881 > > 2378 > 14770587 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835908 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 1.7465 9.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 8.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 7.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 7.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 7.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 6.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 5.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 -4.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 4.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 5.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 26 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 9 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1835908 > 1179967 > CHEMBL1835908 > 1179967 > > 5166 > 14761025 > Solubility > 724400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL217464 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > CHEMBL217464 > 361328 > CHEMBL217464 > 361328 > > 1173 > 14761035 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762539 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 5.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 6.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 5.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 6.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 4.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 4.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 2 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1762539 > 1139833 > CHEMBL1762539 > 1139833 > > 4336 > 14761040 > Solubility > 794300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163349 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -1.9537 0.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.2139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL2163349 > 1427000 > CHEMBL2163349 > 1427000 > > 4438 > 14761074 > Solubility > 912000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916283 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1916283 > 1263738 > CHEMBL1916283 > 1263738 > > 5086 > 14761082 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1288009 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 7.7872 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0767 -1.0591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -3.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -3.7150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 28 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1288009 > 714401 > CHEMBL1288009 > 714401 > > 4000 > 14761094 > Solubility > 1047100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2070944 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 1.9522 4.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 3.1038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 3.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 4.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 4.2762 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 5.4517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 5.6730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6098 -3.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5150 -3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -5.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -5.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -4.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 3 0 0 0 0 M END > CHEMBL2070944 > 1361098 > CHEMBL2070944 > 1361098 > > 4254 > 14761096 > Solubility > 1071500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384467 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 7.0771 2.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4390 3.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4769 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8686 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6042 0.5123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6123 2.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 3.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2163 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5742 3.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 4.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 6.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 27 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL384467 > 365281 > CHEMBL384467 > 365281 > DEXAMETHASONE > 609 > 14759599 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035020 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 7.2866 -0.5018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2953 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 3.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 4.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 3.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2035020 > 1344540 > CHEMBL2035020 > 1344540 > > 5572 > 14759617 > Solubility > 147900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL87785 -OEChem-10291521012D 42 47 0 1 0 0 0 0 0999 V2000 3.9538 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0517 -1.5725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -3.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -4.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -5.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -6.4447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -6.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -5.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -3.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 35 1 0 0 0 0 35 42 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END > CHEMBL87785 > 140873 > CHEMBL87785 > 140873 > > 1987 > 14759618 > Solubility > 147900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL504977 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -0.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 -0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -2.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -1.7649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL504977 > 469994 > CHEMBL504977 > 469994 > > 4899 > 14759677 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809047 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9226 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5962 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 -1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL1809047 > 1166748 > CHEMBL1809047 > 1166748 > > 4534 > 14768795 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL180685 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL180685 > 305168 > CHEMBL180685 > 305168 > > 549 > 14769613 > Solubility > 21900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL409493 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 2.5924 -5.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -6.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -7.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -7.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -4.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 6.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 4.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 4.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 4.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL409493 > 427769 > CHEMBL409493 > 427769 > > 3224 > 14769344 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010849 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1236 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 5.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 3.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 4.1529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 5.8805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 5.5205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 -0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 0.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > CHEMBL2010849 > 1331892 > CHEMBL2010849 > 1331892 > > 5130 > 14759506 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325986 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2325986 > 1520170 > CHEMBL2325986 > 1520170 > > 4499 > 14759513 > Solubility > 97700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL185327 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -6.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -7.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -7.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -7.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL185327 > 310145 > CHEMBL185327 > 310145 > > 1152 > 14769446 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010841 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 5.9972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 6.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 5.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 5.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 4.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -5.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -4.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -4.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > CHEMBL2010841 > 1331884 > CHEMBL2010841 > 1331884 > > 4982 > 14769449 > Solubility > 10200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023898 -OEChem-10291521012D 58 63 0 1 0 0 0 0 0999 V2000 -3.8316 3.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 3.5402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8662 2.1747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 3.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 4.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 3.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8143 1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 1.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 -0.4391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 -3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 -3.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 -5.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -4.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9687 -6.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 -7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 -8.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 -7.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9647 -6.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0978 -8.0657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6045 -8.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4012 -7.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4026 -7.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7175 -8.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 -8.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 -9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0650 -10.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7969 -10.1404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2879 -9.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6681 -10.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5289 -10.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5185 -9.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4000 -10.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2608 -10.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3059 -11.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8148 -11.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 -11.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 41 46 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 49 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > CHEMBL2023898 > 1339281 > CHEMBL2023898 > 1339281 > DACLATASVIR > 5180 > 14769452 > Solubility > 10200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL598194 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 6.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 7.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 8.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 9.4377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 7.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL598194 > 596847 > CHEMBL598194 > 596847 > > 3740 > 14759622 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336334 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 2.5958 4.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 4.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 2.5059 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0018 3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7387 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9813 -2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9425 3.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9448 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9478 0.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 9 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 M END > CHEMBL2336334 > 1526003 > CHEMBL2336334 > 1526003 > > 4223 > 14759647 > Solubility > 166000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452791 -OEChem-10291521012D 26 27 0 0 0 0 0 0 0999 V2000 -7.7804 7.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5764 6.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6266 5.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 4.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 26 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 M END > CHEMBL452791 > 448307 > CHEMBL452791 > 448307 > > 1236 > 14769600 > Solubility > 20900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208812 -OEChem-10291521012D 49 54 0 1 0 0 0 0 0999 V2000 9.2985 2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 4.5215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 4.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 1.5164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -2.1848 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8818 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -4.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 39 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 38 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 27 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 49 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 M END > CHEMBL208812 > 351150 > CHEMBL208812 > 351150 > > 216 > 14769352 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669157 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1669157 > 1068051 > CHEMBL1669157 > 1068051 > > 5063 > 14769362 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL301018 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL301018 > 88936 > CHEMBL301018 > 88936 > > 9 > 14769364 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1429517 -OEChem-10291521012D 23 24 0 0 0 0 0 0 0999 V2000 6.0572 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -1.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1429517 > 853401 > CHEMBL1429517 > 853401 > > 1806 > 14769366 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1484 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -3.0102 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7202 -4.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -0.0088 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1954 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6641 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 9 35 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > CHEMBL1484 > 407549 > CHEMBL1484 > 407549 > NICARDIPINE > 833 > 14769371 > Solubility > 7400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402507 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL402507 > 438092 > CHEMBL402507 > 438092 > > 3319 > 14769374 > Solubility > 7600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL595122 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -0.0066 6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 4.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 4.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 4.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -3.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -4.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -4.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 35 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 15 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 9 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL595122 > 593440 > CHEMBL595122 > 593440 > > 4893 > 14770386 > Solubility > 30200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1213071 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -2.5302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1213071 > 684911 > CHEMBL1213071 > 684911 > > 1233 > 14770390 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL72548 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 9.2977 -3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 -2.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL72548 > 114371 > CHEMBL72548 > 114371 > > 603 > 14770392 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL329493 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 6.6516 4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 3.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 2.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL329493 > 162589 > CHEMBL329493 > 162589 > > 682 > 14770403 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023489 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -2.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 -2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7473 -1.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 7 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023489 > 1338868 > CHEMBL2023489 > 1338868 > > 3997 > 14769458 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824368 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 10.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 10.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 10.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 9.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 8.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 7.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 6 34 1 0 0 0 0 M END > CHEMBL1824368 > 1174468 > CHEMBL1824368 > 1174468 > > 2867 > 14769467 > Solubility > 11000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL510101 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 -5.3330 8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 7.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 6.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 6.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 4.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 3.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 4.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6365 5.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 27 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 6 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL510101 > 448391 > CHEMBL510101 > 448391 > > 2060 > 14769473 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL149444 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 6.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 7.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 8.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 8.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 9.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 9.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 10.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 10.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 9.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 32 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL149444 > 246414 > CHEMBL149444 > 246414 > > 2107 > 14769377 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163569 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 5.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 5.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 2.0091 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1163569 > 644635 > CHEMBL1163569 > 644635 > > 2783 > 14769380 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL327151 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -7.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -7.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -7.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -6.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -8.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -8.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -8.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL327151 > 193921 > CHEMBL327151 > 193921 > > 829 > 14769386 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1486359 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 1.7308 1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 2.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8629 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1486359 > 910243 > CHEMBL1486359 > 910243 > > 1011 > 14769387 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL439344 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL439344 > 346550 > CHEMBL439344 > 346550 > > 2402 > 14769396 > Solubility > 8500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1373037 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -5.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -6.0026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > CHEMBL1373037 > 796921 > CHEMBL1373037 > 796921 > > 1114 > 14769400 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL472618 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > CHEMBL472618 > 459837 > CHEMBL472618 > 459837 > > 3734 > 14770424 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1415894 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -3.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -3.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -2.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -1.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1415894 > 839778 > CHEMBL1415894 > 839778 > > 1538 > 14769497 > Solubility > 12600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164653 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1164653 > 644780 > CHEMBL1164653 > 644780 > > 2655 > 14769498 > Solubility > 12600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL319165 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 6.6516 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL319165 > 162549 > CHEMBL319165 > 162549 > > 544 > 14769501 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL509881 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 25 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL509881 > 453105 > CHEMBL509881 > 453105 > > 3412 > 14770434 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL103 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 6.8474 3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 4.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5742 3.7925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4769 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7357 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6042 0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2163 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 26 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 26 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 M END > CHEMBL103 > 12825 > CHEMBL103 > 12825 > PROGESTERONE > 2676 > 14770441 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL535 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 7.1339 -8.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -6.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4213 -6.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -5.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -3.9773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 -2.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5064 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 28 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 27 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL535 > 13048 > CHEMBL535 > 13048 > SUNITINIB > 2380 > 14770443 > Solubility > 38000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL341324 -OEChem-10291521012D 25 26 0 0 0 0 0 0 0999 V2000 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 2.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 5.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 4.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 5.5422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 3.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 12 25 2 0 0 0 0 M END > CHEMBL341324 > 205896 > CHEMBL341324 > 205896 > > 2119 > 14770455 > Solubility > 40700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158835 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 6.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 6.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 32 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2158835 > 1425375 > CHEMBL2158835 > 1425375 > > 2410 > 14769513 > Solubility > 13500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1271394 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 1.7332 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -4.4873 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -4.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -4.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 -5.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 2 20 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1271394 > 710646 > CHEMBL1271394 > 710646 > > 4068 > 14769514 > Solubility > 13500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL317462 -OEChem-10291521012D 23 26 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -6.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -7.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -7.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -6.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL317462 > 165243 > CHEMBL317462 > 165243 > > 1100 > 14769536 > Solubility > 14800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL517130 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL517130 > 456527 > CHEMBL517130 > 456527 > > 3119 > 14769547 > Solubility > 15500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL260135 -OEChem-10291521012D 22 25 0 0 0 0 0 0 0999 V2000 3.0029 2.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 4.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 4.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 22 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > CHEMBL260135 > 429462 > CHEMBL260135 > 429462 > > 1415 > 14769549 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023800 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 9.5643 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1512 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 -1.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7637 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6565 -3.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -3.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -3.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -3.5266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5701 -3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2440 -2.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL2023800 > 1339182 > CHEMBL2023800 > 1339182 > > 3810 > 14769554 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL477567 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 8.5180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 8.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 8.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 9.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > CHEMBL477567 > 490121 > CHEMBL477567 > 490121 > > 2428 > 14769408 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1703805 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -4.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -4.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 -5.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 -5.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -5.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 24 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1703805 > 1084536 > CHEMBL1703805 > 1084536 > > 3898 > 14769416 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010852 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 6.3852 -3.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -3.0896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.1046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4351 -2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.2400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0585 -1.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 -0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -4.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -5.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -5.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 -5.7787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -4.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -6.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 M END > CHEMBL2010852 > 1331895 > CHEMBL2010852 > 1331895 > > 4913 > 14769419 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1257599 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 3.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 4.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 5.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 6.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 7.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 7.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 7.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 7.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 7.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 8.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 9.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 10.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 10.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 10.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 9.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 8.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 6.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 5.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 4.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 4.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 29 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 13 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1257599 > 706601 > CHEMBL1257599 > 706601 > > 5647 > 14769428 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL380673 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 1.7340 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 1.0019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.0044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -0.3636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL380673 > 345229 > CHEMBL380673 > 345229 > > 2081 > 14770460 > Solubility > 41700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL277499 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL277499 > 16365 > CHEMBL277499 > 16365 > > 771 > 14770461 > Solubility > 41700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL198701 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 6.0797 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 -0.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 30 35 1 0 0 0 0 8 36 1 0 0 0 0 M END > CHEMBL198701 > 333475 > CHEMBL198701 > 333475 > > 2424 > 14770466 > Solubility > 42700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL203295 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL203295 > 342159 > CHEMBL203295 > 342159 > > 915 > 14768617 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1775179 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 4.3391 5.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 4.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 2.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 -4.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -3.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -2.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -5.6368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -5.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -5.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -6.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1775179 > 1146234 > CHEMBL1775179 > 1146234 > > 5151 > 14768620 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL188705 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 3.7356 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 -1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -3.4869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -2.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 19 31 1 0 0 0 0 9 32 1 0 0 0 0 M END > CHEMBL188705 > 316032 > CHEMBL188705 > 316032 > > 1553 > 14768634 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1271187 -OEChem-10291521012D 35 40 0 0 0 0 0 0 0999 V2000 -6.9218 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9318 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -0.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -4.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 -4.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -6.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -5.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1271187 > 710437 > CHEMBL1271187 > 710437 > > 4184 > 14768658 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036736 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 6.1242 -11.5210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -10.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -10.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -9.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -9.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -7.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2036736 > 1346273 > CHEMBL2036736 > 1346273 > > 3194 > 14769563 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1338822 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -7.7987 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 0.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 22 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1338822 > 762706 > CHEMBL1338822 > 762706 > > 3099 > 14768500 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL383723 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 0.3580 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -2.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL383723 > 346205 > CHEMBL383723 > 346205 > > 1670 > 14768502 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL377300 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 6.7857 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7858 0.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 4.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 6.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 4.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 4.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL377300 > 343041 > CHEMBL377300 > 343041 > BRIVANIB > 3812 > 14768517 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325622 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 0.4956 4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 3.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 3.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 3.5227 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -3.6920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4915 -0.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 0.2225 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -3.0813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -2.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 -3.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -3.7551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 -3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -4.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0704 -3.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7697 -2.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7651 -2.5017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2325622 > 1519803 > CHEMBL2325622 > 1519803 > > 5659 > 14770487 > Solubility > 47900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1398535 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 0.3599 -3.5509 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -4.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -3.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -2.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 -1.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > CHEMBL1398535 > 822419 > CHEMBL1398535 > 822419 > > 4606 > 14770488 > Solubility > 47900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL199118 -OEChem-10291521012D 47 51 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 7.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 8.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 8.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 9.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 9.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 10.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 11.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 10.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 9.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 34 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 32 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 20 31 2 0 0 0 0 31 32 1 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 3 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 M END > CHEMBL199118 > 330763 > CHEMBL199118 > 330763 > > 1271 > 14768680 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214848 -OEChem-10291521012D 40 43 0 1 0 0 0 0 0999 V2000 -6.0636 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 38 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 17 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL214848 > 363077 > CHEMBL214848 > 363077 > > 2030 > 14768688 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951011 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -1.7321 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -4.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -6.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -5.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -4.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -3.0090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 -6.0218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 -5.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -6.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -6.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1951011 > 1279993 > CHEMBL1951011 > 1279993 > > 5148 > 14768691 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183843 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 3.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 5.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 5.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 7.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 7.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 8.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 9.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 8.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 7.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 9.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 8.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 10.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > CHEMBL183843 > 310057 > CHEMBL183843 > 310057 > > 745 > 14768528 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382667 -OEChem-10291521012D 40 44 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5295 -4.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 -5.0389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5370 -3.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 -3.0351 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL382667 > 341019 > CHEMBL382667 > 341019 > > 753 > 14768534 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL235851 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL235851 > 398523 > CHEMBL235851 > 398523 > > 204 > 14768537 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL607707 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -4.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -5.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL607707 > 604615 > CHEMBL607707 > 604615 > PELITINIB > 1259 > 14768543 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL100913 -OEChem-10291521012D 22 25 0 1 0 0 0 0 0999 V2000 6.9087 1.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9222 1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 1.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL100913 > 164965 > CHEMBL100913 > 164965 > > 937 > 14760921 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL566277 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 4.9177 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL566277 > 580900 > CHEMBL566277 > 580900 > > 3782 > 14760927 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164679 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -5.4211 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 -2.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4887 -2.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -1.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -3.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -1.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8033 -3.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3825 -2.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -2.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 -2.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2164679 > 1428109 > CHEMBL2164679 > 1428109 > > 3977 > 14760934 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2334971 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 2.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 2.6281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 1.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL2334971 > 1524626 > CHEMBL2334971 > 1524626 > > 738 > 14760936 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824364 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 10.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 10.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 10.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 10.5928 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 9.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 6 34 1 0 0 0 0 M END > CHEMBL1824364 > 1174464 > CHEMBL1824364 > 1174464 > > 1962 > 14768797 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL365458 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 0.8718 -1.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL365458 > 313149 > CHEMBL365458 > 313149 > > 467 > 14768798 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010842 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 5.7913 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -2.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -2.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2913 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 -3.8230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3895 -4.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3404 -4.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3375 -3.3178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3848 -3.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL2010842 > 1331885 > CHEMBL2010842 > 1331885 > > 4792 > 14768552 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809055 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8890 1.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5742 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5912 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1809055 > 1166756 > CHEMBL1809055 > 1166756 > > 4536 > 14768556 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1684984 -OEChem-10291521012D 26 29 0 1 0 0 0 0 0999 V2000 0.6179 -3.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 -2.8894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -2.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 2.7059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 4.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 2.6982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.8180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -2.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1684984 > 1075318 > CHEMBL1684984 > 1075318 > > 5686 > 14768563 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL357203 -OEChem-10291521012D 40 41 0 1 0 0 0 0 0999 V2000 -3.3214 -5.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 -5.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -6.9664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -5.4652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1412 -4.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -4.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 -3.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -3.7317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0931 -3.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -2.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -2.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -0.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -1.1387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -0.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -6.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 31 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 5 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END > CHEMBL357203 > 242004 > CHEMBL357203 > 242004 > > 1392 > 14760937 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1643194 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 7.2859 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 3.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 4.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 5.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 5.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 6.8188 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 4.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 4.5007 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 -2.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -2.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 -2.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7732 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 -4.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7732 -3.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL1643194 > 1057746 > CHEMBL1643194 > 1057746 > > 5295 > 14760948 > Solubility > 478600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL206955 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0548 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1781 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL206955 > 346354 > CHEMBL206955 > 346354 > > 3020 > 14768810 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346974 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -6.0747 9.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 9.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8068 9.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9430 8.0053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8126 6.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9460 5.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 4.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 4.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 3.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.5711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.9530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0778 6.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 7.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 37 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL2346974 > 1528797 > CHEMBL2346974 > 1528797 > > 5055 > 14768820 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1566034 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 1.7376 -3.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -4.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1566034 > 989918 > CHEMBL1566034 > 989918 > > 1042 > 14760812 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796296 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -6.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -7.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -5.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -5.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5544 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -3.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 -4.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 -5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 15 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1796296 > 1159344 > CHEMBL1796296 > 1159344 > > 4106 > 14760814 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2171990 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 0.8761 6.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 5.5177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 5.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 5.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6098 -3.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5150 -3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -5.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2171990 > 1431489 > CHEMBL2171990 > 1431489 > > 3627 > 14760818 > Solubility > 275400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1078499 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 1.0873 3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 3.0088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3714 3.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5852 1.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1078499 > 616797 > CHEMBL1078499 > 616797 > > 4041 > 14768582 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249772 -OEChem-10291521012D 45 51 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -6.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -8.0119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -8.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -9.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -9.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -9.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL249772 > 417906 > CHEMBL249772 > 417906 > > 2405 > 14768592 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1683934 -OEChem-10291521012D 48 52 0 1 0 0 0 0 0999 V2000 1.8718 -1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1282 -1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -4.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -5.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -5.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -6.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -7.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -8.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -8.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -9.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -10.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 -11.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 -12.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8197 -11.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -10.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -9.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 -11.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5517 -11.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5507 -10.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4183 -11.9943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2838 -11.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2842 -10.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1475 -9.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0193 -10.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0277 -11.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1556 -11.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 -12.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0269 -13.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0266 -14.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1632 -14.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2914 -14.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2830 -13.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 2 37 1 0 0 0 0 37 48 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 48 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 M END > CHEMBL1683934 > 1074139 > CHEMBL1683934 > 1074139 > > 4247 > 14760965 > Solubility > 524800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031237 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -5.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 -6.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -5.0735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2031237 > 1343299 > CHEMBL2031237 > 1343299 > > 2426 > 14760971 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL182266 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL182266 > 305132 > CHEMBL182266 > 305132 > > 165 > 14760973 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177607 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 1.3664 6.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 5.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 6.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.5691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL2177607 > 1438393 > CHEMBL2177607 > 1438393 > > 4668 > 14762157 > Solubility > 1258900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086684 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL2086684 > 1364339 > CHEMBL2086684 > 1364339 > > 5314 > 14770330 > Solubility > 24000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940259 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -3.4643 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -0.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -3.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 33 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 32 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 30 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 15 31 2 0 0 0 0 31 32 1 0 0 0 0 7 33 1 0 0 0 0 M END > CHEMBL1940259 > 1275112 > CHEMBL1940259 > 1275112 > > 3264 > 14768603 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL513909 -OEChem-10291521012D 39 43 0 1 0 0 0 0 0999 V2000 -1.6287 1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3456 1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8679 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 3.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 4.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 4.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 4.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 4.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 4.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 2.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 5.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 6.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 6.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 7.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 7.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 8.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 9.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 10.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 8.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 7.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 38 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > CHEMBL513909 > 490644 > CHEMBL513909 > 490644 > > 3872 > 14770364 > Solubility > 27500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL560493 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 4.3432 -6.5131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -6.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -2.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -2.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 4.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 5.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 4.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -4.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 6 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL560493 > 556061 > CHEMBL560493 > 556061 > > 1069 > 14770367 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778371 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1778371 > 1146833 > CHEMBL1778371 > 1146833 > > 2586 > 14762174 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL269692 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 4.3076 -8.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -7.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -7.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -4.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 22 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL269692 > 280092 > CHEMBL269692 > 280092 > > 1961 > 14762179 > Solubility > 1380400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1371 -OEChem-10291521012D 11 12 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > CHEMBL1371 > 315123 > CHEMBL1371 > 315123 > CHLORZOXAZONE > 594 > 14762193 > Solubility > 1479100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2135534 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 5.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL2135534 > 1407485 > CHEMBL2135534 > 1407485 > > 1331 > 14770343 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256117 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 1.8357 10.8067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 10.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 11.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 11.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 11.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 10.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 10.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 9.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 8.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 8.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 7.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 5.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 5.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 6.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 7.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 4.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 3.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 3.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 4.5055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 28 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > CHEMBL256117 > 427021 > CHEMBL256117 > 427021 > > 2332 > 14770351 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088100 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 26 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 11 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2088100 > 1365769 > CHEMBL2088100 > 1365769 > > 3780 > 14770360 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163590 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 -0.9046 2.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 3 0 0 0 0 M END > CHEMBL2163590 > 1427009 > CHEMBL2163590 > 1427009 > > 4370 > 14760840 > Solubility > 302000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL372052 -OEChem-10291521012D 20 21 0 1 0 0 0 0 0999 V2000 -2.2324 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2376 2.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL372052 > 318303 > CHEMBL372052 > 318303 > R-KETOPROFEN > 5476 > 14760845 > Solubility > 309000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1084762 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -5.4111 1.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1746 0.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3949 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -3.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -1.7736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1084762 > 633794 > CHEMBL1084762 > 633794 > > 3356 > 14762200 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL100979 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > CHEMBL100979 > 168499 > CHEMBL100979 > 168499 > > 642 > 14762202 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL572284 -OEChem-10291521012D 30 31 0 1 0 0 0 0 0999 V2000 -2.5988 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -1.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 -3.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -2.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8320 0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 2.3650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 20 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL572284 > 581382 > CHEMBL572284 > 581382 > > 777 > 14762204 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205783 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL205783 > 342714 > CHEMBL205783 > 342714 > > 1080 > 14767951 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL209410 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 15 2 0 0 0 0 M END > CHEMBL209410 > 350910 > CHEMBL209410 > 350910 > > 591 > 14760859 > Solubility > 331100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835903 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -2.1042 10.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 9.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 8.7049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 8.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 8.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 6.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 5.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8349 5.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 4.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 3.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7135 6.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 25 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1835903 > 1179962 > CHEMBL1835903 > 1179962 > > 5067 > 14760869 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030815 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 7.7752 -2.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 -2.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6522 -1.0266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6522 -1.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 -0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7972 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6522 -1.0339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 -0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 0.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6598 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1560 -1.9140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6650 -1.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1689 -0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6778 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6726 0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1815 1.5559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2030815 > 1342873 > CHEMBL2030815 > 1342873 > > 3818 > 14760873 > Solubility > 354800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL373013 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL373013 > 337961 > CHEMBL373013 > 337961 > > 2310 > 14767976 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233445 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL233445 > 394044 > CHEMBL233445 > 394044 > > 1980 > 14767979 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215559 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.8756 -6.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -6.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL215559 > 359137 > CHEMBL215559 > 359137 > > 1207 > 14759717 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010831 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -3.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -5.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -4.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL2010831 > 1331874 > CHEMBL2010831 > 1331874 > > 4654 > 14760878 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1409684 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 3.7077 -3.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -2.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 -0.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1409684 > 833568 > CHEMBL1409684 > 833568 > > 1021 > 14760879 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031161 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 5.1703 -3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -3.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -1.5299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0510 -1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 -1.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 0.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5592 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0585 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -2.4232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5696 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0805 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5864 1.0466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031161 > 1343223 > CHEMBL2031161 > 1343223 > > 4412 > 14760889 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL524165 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 -0.8584 -4.5183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -4.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -2.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -1.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -3.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -4.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -4.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -4.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -4.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 -4.0446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 -5.5396 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5075 -6.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -7.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -6.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL524165 > 469925 > CHEMBL524165 > 469925 > > 4448 > 14760890 > Solubility > 380200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183630 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -4.3026 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -5.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -4.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -6.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4129 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3204 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0051 -2.8180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.5179 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5351 -2.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 38 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 29 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL183630 > 310279 > CHEMBL183630 > 310279 > > 244 > 14767994 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1289926 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -3.4671 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 1.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 4.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 4.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 4.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -3.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 27 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1289926 > 716337 > CHEMBL1289926 > 716337 > AXITINIB > 3331 > 14767996 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL201197 -OEChem-10291521012D 42 46 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5423 -3.5028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL201197 > 338237 > CHEMBL201197 > 338237 > > 1997 > 14767998 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233446 -OEChem-10291521012D 26 29 0 1 0 0 0 0 0999 V2000 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 3.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 21 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > CHEMBL233446 > 394045 > CHEMBL233446 > 394045 > > 2025 > 14768001 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL212899 -OEChem-10291521012D 17 20 0 0 0 0 0 0 0999 V2000 2.6967 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -0.7771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL212899 > 355693 > CHEMBL212899 > 355693 > > 224 > 14768009 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL187857 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -4.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -5.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -6.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -7.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -8.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -7.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -7.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -6.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -7.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -7.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 -8.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -9.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -8.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 M END > CHEMBL187857 > 310013 > CHEMBL187857 > 310013 > > 222 > 14768013 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL119385 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -7.8137 1.4905 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.5034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 2.5251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 4.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 4.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.5158 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 1.5005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 14 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL119385 > 193962 > CHEMBL119385 > 193962 > VX-745 > 606 > 14769582 > Solubility > 18600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178372 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 2.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 3.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 4.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6535 4.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6462 3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5232 4.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 5.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 2.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 27 1 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2178372 > 1439166 > CHEMBL2178372 > 1439166 > > 5046 > 14759546 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215495 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -6.0577 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 38 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 37 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 33 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 20 32 1 0 0 0 0 32 33 1 0 0 0 0 16 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL215495 > 363084 > CHEMBL215495 > 363084 > > 2430 > 14759550 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940110 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -2.5929 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -3.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -5.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3505 -5.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5372 -3.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 -2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 33 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 14 27 1 0 0 0 0 9 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1940110 > 1274961 > CHEMBL1940110 > 1274961 > > 3308 > 14768701 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086650 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -8.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -9.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -8.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -9.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -10.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086650 > 1364305 > CHEMBL2086650 > 1364305 > > 4748 > 14768704 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023118 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.3370 -8.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -8.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -7.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -6.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -6.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -7.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL2023118 > 1338493 > CHEMBL2023118 > 1338493 > > 3877 > 14768710 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762545 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.8764 5.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 4.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 5.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 5.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1762545 > 1139839 > CHEMBL1762545 > 1139839 > > 4399 > 14770522 > Solubility > 56200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1573309 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 0.7290 5.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 4.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 4.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 5.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.1734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 2.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 20 23 1 0 0 0 0 M END > CHEMBL1573309 > 997193 > CHEMBL1573309 > 997193 > > 2772 > 14770532 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2147317 -OEChem-10291521012D 35 37 0 0 0 0 0 0 0999 V2000 1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -2.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 -3.3783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -2.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -1.5183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -3.2488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 -2.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 -3.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -2.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -1.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 0.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 1.6065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 1.5946 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5785 2.6005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -0.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 -1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 35 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 26 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2147317 > 1420816 > CHEMBL2147317 > 1420816 > > 5594 > 14770537 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153176 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 -0.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -1.9526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL2153176 > 1423861 > CHEMBL2153176 > 1423861 > > 4099 > 14770539 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL104264 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -5.1890 -9.0047 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -8.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -7.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 -7.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -7.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -7.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 -6.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -4.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -1.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -8.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -9.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL104264 > 169457 > CHEMBL104264 > 169457 > > 266 > 14770548 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL445102 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 0.9524 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -3.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -3.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -4.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -3.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 -4.0749 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -2.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL445102 > 90866 > CHEMBL445102 > 90866 > > 1712 > 14760987 > Solubility > 562300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL494505 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -3.5005 -8.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -8.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -6.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 -6.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -7.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -5.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -5.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -6.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -4.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 -4.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 30 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL494505 > 469865 > CHEMBL494505 > 469865 > > 4140 > 14759758 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL81624 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 5.0122 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 1.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 3.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 2.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 4.0570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 4.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 5.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4139 3.2920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1789 4.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4826 5.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4598 5.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1365 4.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8329 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8526 3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL81624 > 129481 > CHEMBL81624 > 129481 > > 401 > 14759761 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL359810 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6173 0.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 5.6456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 5.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 4.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 2.6405 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.9988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL359810 > 299233 > CHEMBL359810 > 299233 > > 1969 > 14760906 > Solubility > 407400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1374274 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -3.3491 -3.2450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 -1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -2.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7482 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3280 -2.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7442 -1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 -1.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > CHEMBL1374274 > 798158 > CHEMBL1374274 > 798158 > > 3409 > 14760908 > Solubility > 407400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1454596 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 2.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 3.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 4.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 6.1568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 10 22 2 0 0 0 0 M END > CHEMBL1454596 > 878480 > CHEMBL1454596 > 878480 > > 658 > 14760909 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1888044 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 3.3119 3.2189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.9588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 2.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 2.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 2.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1888044 > 1228615 > CHEMBL1888044 > 1228615 > > 3450 > 14760911 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1466 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 2.5999 -1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 1.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3793 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 2.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1193 2.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1253 1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -0.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 -0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -1.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1466 > 394231 > CHEMBL1466 > 394231 > DICUMAROL > 56 > 14759463 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079428 -OEChem-10291521012D 22 25 0 0 0 0 0 0 0999 V2000 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1079428 > 612061 > CHEMBL1079428 > 612061 > > 2029 > 14759467 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1340091 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 4.7863 -2.8610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -3.0745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 -3.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 -2.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -4.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -4.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -5.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -6.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -6.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 -7.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 -7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 -6.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -5.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -4.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL1340091 > 763975 > CHEMBL1340091 > 763975 > > 1103 > 14768017 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1369407 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 6.9487 2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 3.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 4.5118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -1.5062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9479 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9459 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8124 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6809 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5452 0.5045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6828 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 23 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1369407 > 793291 > CHEMBL1369407 > 793291 > > 1336 > 14768019 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL473967 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 3.8219 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -2.0039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2845 -1.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9369 -2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2815 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6453 -3.8832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5151 -4.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3095 -4.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -5.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9410 -5.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -6.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 -3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -2.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 1 0 0 0 20 31 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL473967 > 458543 > CHEMBL473967 > 458543 > > 3326 > 14759556 > Solubility > 117500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669160 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -3.4634 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 22 1 0 0 0 0 22 32 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1669160 > 1068054 > CHEMBL1669160 > 1068054 > > 5559 > 14768719 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL327504 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 6.6516 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL327504 > 162619 > CHEMBL327504 > 162619 > > 546 > 14768732 > Solubility > 3600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824382 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -2.1243 9.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 10.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 10.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 11.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 12.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 11.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 10.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 10.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 10.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 10.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 9.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1824382 > 1174482 > CHEMBL1824382 > 1174482 > > 2837 > 14770550 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1834385 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL1834385 > 1178429 > CHEMBL1834385 > 1178429 > > 580 > 14760990 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL430507 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -1.5077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -3.5014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 20 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 12 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL430507 > 164247 > CHEMBL430507 > 164247 > > 308 > 14760991 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1386855 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > CHEMBL1386855 > 810739 > CHEMBL1386855 > 810739 > > 349 > 14761014 > Solubility > 676100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL188167 -OEChem-10291521012D 44 49 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -6.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -7.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -8.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -8.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -9.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -9.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -8.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > CHEMBL188167 > 310006 > CHEMBL188167 > 310006 > > 802 > 14761049 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL59019 -OEChem-10291521012D 11 11 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > CHEMBL59019 > 89945 > CHEMBL59019 > 89945 > > 87 > 14761054 > Solubility > 831800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031220 -OEChem-10291521012D 41 46 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 -5.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1049 -6.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -6.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -4.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 -6.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -7.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -8.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -7.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 40 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 22 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL2031220 > 1343282 > CHEMBL2031220 > 1343282 > > 869 > 14761058 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455468 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 7.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 8.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 9.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 10.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > CHEMBL455468 > 453118 > CHEMBL455468 > 453118 > > 3614 > 14761061 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2011441 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 2.6052 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -2.5063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -2.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -5.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 -5.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -5.8556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -4.0907 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > CHEMBL2011441 > 1332490 > CHEMBL2011441 > 1332490 > > 2265 > 14761067 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL190660 -OEChem-10291521012D 14 15 0 1 0 0 0 0 0999 V2000 1.7962 -0.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.3061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL190660 > 318384 > CHEMBL190660 > 318384 > > 2215 > 14761098 > Solubility > 1071500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL463978 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -3.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -4.5392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -4.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -5.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -6.2628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -6.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -7.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -7.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -8.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -9.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -8.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -8.3106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -7.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -6.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -3.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 2 0 0 0 0 M END > CHEMBL463978 > 512375 > CHEMBL463978 > 512375 > > 2108 > 14761100 > Solubility > 1096500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1783734 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 4.6164 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -1.1182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -1.1205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 3.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2403 3.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 3.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 4.7971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7874 4.6961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 5.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 6.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 5.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 3.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1783734 > 1150404 > CHEMBL1783734 > 1150404 > PIRAGLIATIN > 4607 > 14761106 > Solubility > 1148200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1338338 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 3.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 4.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 5.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1338338 > 762222 > CHEMBL1338338 > 762222 > > 2508 > 14761107 > Solubility > 1148200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL152676 -OEChem-10291521012D 24 25 0 0 0 0 0 0 0999 V2000 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -5.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -5.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -6.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -7.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -7.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -6.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -5.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -8.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -8.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 -9.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > CHEMBL152676 > 256523 > CHEMBL152676 > 256523 > > 5050 > 14761110 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178950 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5570 3.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 3.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 3.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 2.6748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0419 3.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 0.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8109 2.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 1 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > CHEMBL2178950 > 1439750 > CHEMBL2178950 > 1439750 > > 3634 > 14761117 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1527751 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -2.8856 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > CHEMBL1527751 > 951635 > CHEMBL1527751 > 951635 > > 1062 > 14759662 > Solubility > 177800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL38688 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL38688 > 55991 > CHEMBL38688 > 55991 > DIPHENYLAMINE > 18 > 14759664 > Solubility > 177800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1899721 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 3.0028 1.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1899721 > 1240292 > CHEMBL1899721 > 1240292 > > 246 > 14759665 > Solubility > 177800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2364611 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 6.7964 -2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -2.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -3.0572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -3.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -3.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 -3.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2364611 > 1540483 > CHEMBL2364611 > 1540483 > GALUNISERTIB > 4579 > 14759669 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1362574 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -3.9532 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1362574 > 786458 > CHEMBL1362574 > 786458 > > 3390 > 14759672 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL264961 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 4.3433 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 6.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 4.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -4.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -4.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -6.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -7.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -5.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 33 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL264961 > 427716 > CHEMBL264961 > 427716 > > 3227 > 14768782 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403313 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 1.2530 -7.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -6.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -5.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -5.3951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -4.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -6.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 14 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL403313 > 424723 > CHEMBL403313 > 424723 > > 5455 > 14768788 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL477772 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -0.0095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 1.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9402 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8085 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 -1.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 -1.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 -1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > CHEMBL477772 > 489525 > CHEMBL477772 > 489525 > PAZOPANIB > 4086 > 14769307 > Solubility > 5500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL296419 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 8.7865 -7.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -6.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7940 -5.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -5.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2925 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -2.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -2.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 5.2354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 3.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7965 -3.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -4.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL296419 > 65605 > CHEMBL296419 > 65605 > ASTEMIZOLE > 1378 > 14769314 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL399772 -OEChem-10291521012D 45 51 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -8.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -9.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -9.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -9.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -8.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL399772 > 417874 > CHEMBL399772 > 417874 > > 2042 > 14759477 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL806 -OEChem-10291521012D 19 19 0 0 0 0 0 0 0999 V2000 -4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 3.2407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.8707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > CHEMBL806 > 52087 > CHEMBL806 > 52087 > FLUTAMIDE > 36 > 14759482 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031241 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -3.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9064 -5.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -6.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -6.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -5.0886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2031241 > 1343304 > CHEMBL2031241 > 1343304 > > 2706 > 14759489 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL318910 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 6.6516 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL318910 > 162640 > CHEMBL318910 > 162640 > > 545 > 14768055 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL395733 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 1.7538 4.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -3.4548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL395733 > 394046 > CHEMBL395733 > 394046 > > 2015 > 14768063 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL448474 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 4.7090 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -4.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -3.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 0.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 0.9427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -0.0400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 8 20 2 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL448474 > 355629 > CHEMBL448474 > 355629 > > 4176 > 14768743 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL185658 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 8.3028 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 1.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -3.4869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -2.6184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -4.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 30 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 18 30 1 0 0 0 0 8 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL185658 > 315735 > CHEMBL185658 > 315735 > > 1552 > 14768756 > Solubility > 4300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL247479 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 10.2834 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2834 -1.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7796 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7872 -0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.9973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9939 -2.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -4.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -2.8935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -1.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 29 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 27 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL247479 > 407986 > CHEMBL247479 > 407986 > > 4139 > 14770577 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455428 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 7.8039 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL455428 > 453169 > CHEMBL455428 > 453169 > > 3373 > 14770582 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL442283 -OEChem-10291521012D 45 51 0 1 0 0 0 0 0999 V2000 -4.3601 -7.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -8.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -7.3215 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9112 -6.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -5.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -7.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 17 36 1 0 0 0 0 36 43 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 13 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL442283 > 417914 > CHEMBL442283 > 417914 > > 2978 > 14770588 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158841 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 5.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 6.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 6.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 7.2356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 33 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2158841 > 1425381 > CHEMBL2158841 > 1425381 > > 3056 > 14770591 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL198497 -OEChem-10291521012D 41 44 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 7.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 8.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 8.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 M END > CHEMBL198497 > 330762 > CHEMBL198497 > 330762 > > 1270 > 14761018 > Solubility > 691800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951893 -OEChem-10291521012D 43 47 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 6.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 6.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 6.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0741 6.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 7.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 8.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 7.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 M END > CHEMBL1951893 > 1280884 > CHEMBL1951893 > 1280884 > > 2013 > 14761019 > Solubility > 691800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL568904 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > CHEMBL568904 > 578748 > CHEMBL568904 > 578748 > > 269 > 14761020 > Solubility > 691800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835919 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 3.0910 2.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.9159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 2.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1859 1.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 3.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 3.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 4.0362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7287 3.2815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 4.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 5.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 6.0411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6769 6.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 6.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 7.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 8.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 5.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 1 0 0 0 20 31 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1835919 > 1179978 > CHEMBL1835919 > 1179978 > > 5403 > 14761028 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL370252 -OEChem-10291521012D 19 21 0 1 0 0 0 0 0999 V2000 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 2.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 3.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 4.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 4.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 4.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > CHEMBL370252 > 321737 > CHEMBL370252 > 321737 > FLUMEQUINE > 1244 > 14761037 > Solubility > 776200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL621 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 7.3015 -6.4405 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -5.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8016 -5.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2965 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 -3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2861 -4.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 -2.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7885 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.2297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL621 > 26401 > CHEMBL621 > 26401 > TRAZODONE > 405 > 14761071 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL370826 -OEChem-10291521012D 42 45 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 6.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 5.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 4.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 7.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 M END > CHEMBL370826 > 330783 > CHEMBL370826 > 330783 > > 2007 > 14761075 > Solubility > 912000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1447534 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1447534 > 871418 > CHEMBL1447534 > 871418 > > 237 > 14761090 > Solubility > 1023300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1708188 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1999 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > CHEMBL1708188 > 1088919 > CHEMBL1708188 > 1088919 > > 2833 > 14759594 > Solubility > 134900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158823 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 2.5951 4.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 5.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2158823 > 1425363 > CHEMBL2158823 > 1425363 > > 2889 > 14759601 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1569048 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 -0.1320 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 6.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > CHEMBL1569048 > 992932 > CHEMBL1569048 > 992932 > > 2910 > 14759606 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL301928 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 2.6448 -2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -3.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -4.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -3.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -3.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 2 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL301928 > 77989 > CHEMBL301928 > 77989 > > 325 > 14759678 > Solubility > 186200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325698 -OEChem-10291521012D 31 35 0 1 0 0 0 0 0999 V2000 -2.0353 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0868 -2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL2325698 > 1519879 > CHEMBL2325698 > 1519879 > > 5470 > 14770624 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL473386 -OEChem-10291521012D 33 38 0 1 0 0 0 0 0999 V2000 3.8219 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3606 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 -3.5970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1731 -2.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7196 -1.8487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4650 -2.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -3.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -4.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -4.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -3.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -4.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 24 33 1 0 0 0 0 M END > CHEMBL473386 > 458606 > CHEMBL473386 > 458606 > > 3680 > 14770629 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270378 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 1.7332 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -2.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -4.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -6.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -5.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.4735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7984 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1270378 > 709620 > CHEMBL1270378 > 709620 > > 4481 > 14769587 > Solubility > 19100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2110662 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 6.5330 5.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 4.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0682 4.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 3.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8547 3.2364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 2.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 2.0186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4891 1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4812 2.0077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3412 0.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6037 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7325 2.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6123 2.3439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 2.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1552 1.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 2.8360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8993 3.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 4.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 5.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 4.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 33 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 32 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 30 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 24 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL2110662 > 1383102 > CHEMBL2110662 > 1383102 > DEXBUDESONIDE > 3120 > 14769589 > Solubility > 19500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256060 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL256060 > 438192 > CHEMBL256060 > 438192 > > 3199 > 14768794 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL199110 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 6.0793 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 -0.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 30 35 1 0 0 0 0 8 36 1 0 0 0 0 M END > CHEMBL199110 > 333476 > CHEMBL199110 > 333476 > > 2436 > 14769619 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL73303 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL73303 > 115177 > CHEMBL73303 > 115177 > > 235 > 14769338 > Solubility > 6500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2057371 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -6.0549 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.0151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7857 0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 2.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 2.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9923 3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1258 3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3788 3.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 35 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2057371 > 1353122 > CHEMBL2057371 > 1353122 > > 5670 > 14769343 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1945883 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 4.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1945883 > 1277263 > CHEMBL1945883 > 1277263 > > 4865 > 14769348 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1236772 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -5.1751 2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 1.5228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 2.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL1236772 > 699122 > CHEMBL1236772 > 699122 > > 4021 > 14769349 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2059005 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 6.2859 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 21 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL2059005 > 1354772 > CHEMBL2059005 > 1354772 > > 5602 > 14759499 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL358325 -OEChem-10291521012D 43 47 0 1 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -3.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -3.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 -3.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -4.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -4.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -3.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 -3.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5268 -4.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -4.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9236 -3.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0083 -2.8035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8389 -3.6089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9478 -4.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 -6.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1663 -6.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9812 -6.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8673 -5.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6728 -4.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 -3.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5888 -4.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6968 -5.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6127 -6.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4218 -5.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3137 -4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3967 -4.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3263 -2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 -2.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7350 -1.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -5.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -3.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.0888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 43 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 40 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 17 39 2 0 0 0 0 39 40 1 0 0 0 0 10 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 M END > CHEMBL358325 > 245608 > CHEMBL358325 > 245608 > > 1047 > 14759514 > Solubility > 97700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1785015 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 2.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 2.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 3.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1785015 > 1151697 > CHEMBL1785015 > 1151697 > > 5038 > 14759515 > Solubility > 97700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1333251 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.8079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL1333251 > 757135 > CHEMBL1333251 > 757135 > > 893 > 14759516 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1213118 -OEChem-10291521012D 38 44 0 0 0 0 0 0 0999 V2000 6.9684 2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 2.4926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 2.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -2.1087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -3.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -3.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -4.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0019 -6.4224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -7.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 -8.0891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -6.5884 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -5.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -4.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -3.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -3.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -4.7594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 -3.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -2.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -1.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1213118 > 684958 > CHEMBL1213118 > 684958 > > 5651 > 14759520 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL517544 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -4.4955 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL517544 > 473924 > CHEMBL517544 > 473924 > > 715 > 14769443 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL206783 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0044 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0777 -1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -3.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 -1.4234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL206783 > 345952 > CHEMBL206783 > 345952 > > 3025 > 14769447 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079589 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5759 4.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 4.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 3.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1079589 > 612208 > CHEMBL1079589 > 612208 > > 2388 > 14769455 > Solubility > 10500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL465955 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 0.9845 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3456 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -3.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -3.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 3.2626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 3.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 3.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 4.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 5.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 5.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 4.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 7.2677 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8807 7.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 7.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 8.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 8.2633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 8.2721 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 9.2677 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL465955 > 458056 > CHEMBL465955 > 458056 > > 3867 > 14769456 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL404327 -OEChem-10291521012D 38 43 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.8983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 -2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL404327 > 424666 > CHEMBL404327 > 424666 > > 3981 > 14759621 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2069423 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -0.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 1.5069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2439 2.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 1.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 2.2722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 3.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 3.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 3.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 5.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 6.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 7.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 7.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 8.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 8.5835 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 9.2571 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 9.8619 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 5.6952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 35 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 26 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2069423 > 1359562 > CHEMBL2069423 > 1359562 > > 4716 > 14759637 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382823 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.8726 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -3.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL382823 > 346710 > CHEMBL382823 > 346710 > > 3236 > 14759645 > Solubility > 166000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL413997 -OEChem-10291521012D 39 44 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 30 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 13 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL413997 > 424656 > CHEMBL413997 > 424656 > > 3985 > 14759646 > Solubility > 166000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL186784 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 2.5985 1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL186784 > 311345 > CHEMBL186784 > 311345 > XANTHONE > 8 > 14769593 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2071509 -OEChem-10291521012D 26 27 0 1 0 0 0 0 0999 V2000 -2.3554 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -4.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -3.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -2.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -3.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -4.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 -4.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 -3.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > CHEMBL2071509 > 1361669 > CHEMBL2071509 > 1361669 > > 5068 > 14769595 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164556 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 3.4707 5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1164556 > 644778 > CHEMBL1164556 > 644778 > > 2653 > 14769598 > Solubility > 20400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940104 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.5929 -7.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -6.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -6.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -7.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -5.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -3.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -3.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -2.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -5.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 29 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 7 32 1 0 0 0 0 M END > CHEMBL1940104 > 1274955 > CHEMBL1940104 > 1274955 > > 3126 > 14768764 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL251578 -OEChem-10291521012D 42 48 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -7.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -8.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -8.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -7.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 40 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL251578 > 417891 > CHEMBL251578 > 417891 > > 2045 > 14769367 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1080479 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 9.4211 -5.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5113 -5.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -5.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -5.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -5.4028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 -4.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -4.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.7059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3150 -4.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -4.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 32 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 4 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1080479 > 612128 > CHEMBL1080479 > 612128 > > 3100 > 14769368 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257197 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1989 -2.2103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL257197 > 424667 > CHEMBL257197 > 424667 > > 3707 > 14770384 > Solubility > 29500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL443571 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -4.3189 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > CHEMBL443571 > 346595 > CHEMBL443571 > 346595 > > 272 > 14770397 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023491 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -2.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7473 -1.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1605 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0300 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 7 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023491 > 1338870 > CHEMBL2023491 > 1338870 > > 3996 > 14769463 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023485 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 9.5616 -0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1498 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7434 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7637 -2.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -3.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -4.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -5.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5733 -3.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2457 -2.6831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2023485 > 1338864 > CHEMBL2023485 > 1338864 > > 3902 > 14769468 > Solubility > 11000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086678 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -4.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -4.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -5.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -7.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -8.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -9.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -10.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -10.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -10.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -11.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEMBL2086678 > 1364333 > CHEMBL2086678 > 1364333 > > 5273 > 14769470 > Solubility > 11200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL114427 -OEChem-10291521012D 36 37 0 1 0 0 0 0 0999 V2000 5.1961 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0970 0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 3.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 3.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 4.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9718 3.5916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 4.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 4.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 4.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 4.9587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4743 4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 5.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 6.4613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 7.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 8.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 6.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 6.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 5.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 6.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 5.8203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 6.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 23 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL114427 > 188129 > CHEMBL114427 > 188129 > > 692 > 14769471 > Solubility > 11200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164677 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -0.3669 -1.6980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7227 -1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5766 -1.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > CHEMBL2164677 > 1428107 > CHEMBL2164677 > 1428107 > > 3773 > 14769483 > Solubility > 11700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031227 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 -4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -5.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1240 -7.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -8.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 35 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 21 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031227 > 1343289 > CHEMBL2031227 > 1343289 > > 928 > 14770407 > Solubility > 32400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796290 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -4.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -3.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7935 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -2.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -3.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -4.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1796290 > 1159338 > CHEMBL1796290 > 1159338 > > 3899 > 14770430 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL443831 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 6.9408 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -1.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -2.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > CHEMBL443831 > 321904 > CHEMBL443831 > 321904 > > 1150 > 14769503 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325714 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 0.0636 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 3.1493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 2.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 3.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2325714 > 1519895 > CHEMBL2325714 > 1519895 > > 5229 > 14769506 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1468325 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 1.7424 2.0130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 5.0181 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1468325 > 892209 > CHEMBL1468325 > 892209 > > 1064 > 14769510 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL296572 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -1.5915 3.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL296572 > 480791 > CHEMBL296572 > 480791 > > 242 > 14770435 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205776 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -6.9429 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 34 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL205776 > 342355 > CHEMBL205776 > 342355 > > 968 > 14770446 > Solubility > 38000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2078754 -OEChem-10291521012D 29 33 0 0 0 0 0 0 0999 V2000 11.1454 4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2078754 > 1362984 > CHEMBL2078754 > 1362984 > > 4459 > 14769515 > Solubility > 13500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1520286 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 8.0240 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 2.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -1.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -2.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -2.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -4.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 -3.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1520286 > 944170 > CHEMBL1520286 > 944170 > > 2766 > 14769516 > Solubility > 13500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1718768 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -2.5847 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 -1.4128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -3.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -3.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -3.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -2.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -3.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 -3.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 2.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 2.2155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 3 0 0 0 0 4 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1718768 > 1099499 > CHEMBL1718768 > 1099499 > > 2503 > 14769521 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325697 -OEChem-10291521012D 30 34 0 1 0 0 0 0 0999 V2000 -2.3731 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0868 -2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M END > CHEMBL2325697 > 1519878 > CHEMBL2325697 > 1519878 > > 5251 > 14769522 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214849 -OEChem-10291521012D 41 44 0 1 0 0 0 0 0999 V2000 -6.0577 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 39 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 36 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 22 35 1 0 0 0 0 35 36 1 0 0 0 0 18 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL214849 > 363078 > CHEMBL214849 > 363078 > > 2056 > 14769538 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346968 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -3.4861 6.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 4.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.5711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.9530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 3.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 4.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2346968 > 1528791 > CHEMBL2346968 > 1528791 > > 4426 > 14769546 > Solubility > 15500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762546 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 3.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 5.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 11 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 7 25 1 0 0 0 0 2 26 1 0 0 0 0 26 33 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1762546 > 1139840 > CHEMBL1762546 > 1139840 > > 4356 > 14769551 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1418955 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1418955 > 842839 > CHEMBL1418955 > 842839 > > 66 > 14769553 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL454648 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL454648 > 453238 > CHEMBL454648 > 453238 > > 3367 > 14769555 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809053 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9226 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1809053 > 1166754 > CHEMBL1809053 > 1166754 > > 4525 > 14769560 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1563607 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -3.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -5.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -5.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -4.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1563607 > 987491 > CHEMBL1563607 > 987491 > > 548 > 14768610 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1896341 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 5.9267 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5022 2.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 2.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 2.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 3.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 5.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 5.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 6.5479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 5.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1896341 > 1236912 > CHEMBL1896341 > 1236912 > > 2805 > 14769411 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1269858 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 1.7332 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -2.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 -4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -4.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -6.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 -5.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -4.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.4735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9317 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7984 -0.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1269858 > 709094 > CHEMBL1269858 > 709094 > > 4266 > 14769412 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL412083 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 6.0665 4.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 4.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 6.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -4.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -4.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -6.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -7.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -5.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 34 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL412083 > 427715 > CHEMBL412083 > 427715 > > 3225 > 14769420 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL497854 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -2.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 -1.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 22 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL497854 > 511636 > CHEMBL497854 > 511636 > > 1238 > 14770468 > Solubility > 43700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL570081 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 -6.0879 4.4862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 3.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9478 2.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 2.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 2 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL570081 > 561335 > CHEMBL570081 > 561335 > > 1125 > 14770476 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1865824 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 4.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 4.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 5.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 5.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 4.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 4.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1865824 > 1206395 > CHEMBL1865824 > 1206395 > > 971 > 14768618 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1857945 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 2.6001 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 -0.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 9 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1857945 > 1198523 > CHEMBL1857945 > 1198523 > > 3959 > 14768621 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1533401 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 5.7663 5.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 4.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 2.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 1.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7704 2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 1.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 2.1800 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 2.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1533401 > 957285 > CHEMBL1533401 > 957285 > > 1794 > 14768626 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL108922 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -6.0820 -7.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -6.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 -5.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -5.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL108922 > 178427 > CHEMBL108922 > 178427 > > 5102 > 14768628 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2147033 -OEChem-10291521012D 34 39 0 0 0 0 0 0 0999 V2000 1.0000 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -0.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.0046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5294 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5369 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0357 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5364 -0.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5452 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0482 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0544 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5581 0.8455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0538 1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0456 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5438 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5439 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 0.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2147033 > 1420529 > CHEMBL2147033 > 1420529 > > 5849 > 14768631 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL118 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 3.3483 -3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 3.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0702 2.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.5691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > CHEMBL118 > 18694 > CHEMBL118 > 18694 > CELECOXIB > 1367 > 14768633 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL440727 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -4.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL440727 > 250800 > CHEMBL440727 > 250800 > > 159 > 14768636 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL294878 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 6.9528 2.9942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 2.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 19 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL294878 > 86145 > CHEMBL294878 > 86145 > > 946 > 14768640 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086659 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 10.0189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 10.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 11.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 12 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2086659 > 1364314 > CHEMBL2086659 > 1364314 > > 5208 > 14768644 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1331821 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 0.8649 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 0.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.5074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1331821 > 755705 > CHEMBL1331821 > 755705 > > 121 > 14768648 > Solubility > 2400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL31741 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 -2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9619 0.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1072 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 2.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 26 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > CHEMBL31741 > 42096 > CHEMBL31741 > 42096 > > 78 > 14768652 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796291 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -7.7855 -1.4774 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.7943 -2.4773 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6647 -2.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -4.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 26 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 7 25 2 0 0 0 0 25 26 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL1796291 > 1159339 > CHEMBL1796291 > 1159339 > > 3831 > 14768656 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1703687 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -0.8617 7.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 5.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 6.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1703687 > 1084418 > CHEMBL1703687 > 1084418 > > 2433 > 14768659 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036589 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -8.0701 -4.0362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -3.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 -4.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036589 > 1346125 > CHEMBL2036589 > 1346125 > > 3258 > 14768665 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809060 -OEChem-10291521012D 34 39 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8546 -1.2221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7731 -1.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7177 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8153 0.5523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9012 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0684 -0.6095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809060 > 1166761 > CHEMBL1809060 > 1166761 > > 5329 > 14768666 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1428 -OEChem-10291521012D 30 31 0 1 0 0 0 0 0999 V2000 -6.0636 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -0.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -3.0102 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7202 -4.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 12 30 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > CHEMBL1428 > 365248 > CHEMBL1428 > 365248 > NIMODIPINE > 1829 > 14768697 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086693 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -3.2548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -4.4330 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -4.6520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2086693 > 1364348 > CHEMBL2086693 > 1364348 > > 5398 > 14768699 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233238 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 5.2237 6.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 5.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 4.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 4.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL233238 > 394040 > CHEMBL233238 > 394040 > > 2009 > 14769565 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL499864 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 2.6292 -3.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -4.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -5.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -5.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -3.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -4.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -3.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > CHEMBL499864 > 510393 > CHEMBL499864 > 510393 > > 2000 > 14769567 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL486232 -OEChem-10291521012D 39 41 0 1 0 0 0 0 0999 V2000 -0.7665 -3.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -3.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -4.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7335 -3.9975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -3.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -3.8635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2335 -3.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -4.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -5.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -6.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -6.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -7.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -8.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -7.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -6.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -2.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -2.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -1.3635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9716 1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL486232 > 448090 > CHEMBL486232 > 448090 > > 560 > 14769569 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL485619 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 4.3363 9.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 8.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 8.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 7.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 6.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3238 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 31 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL485619 > 514813 > CHEMBL485619 > 514813 > > 2044 > 14769574 > Solubility > 17400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023477 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 3.4596 -5.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -4.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -5.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 -5.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -6.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 -7.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 -7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 -8.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -6.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -6.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2023477 > 1338856 > CHEMBL2023477 > 1338856 > > 3882 > 14769575 > Solubility > 17400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023495 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.2864 -8.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -8.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -7.5236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -6.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -5.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 -4.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -4.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -3.5072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -1.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -1.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 -7.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL2023495 > 1338874 > CHEMBL2023495 > 1338874 > > 4008 > 14769576 > Solubility > 17400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1573297 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 3.3119 3.2189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.9588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 2.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 1.8323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 2.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 4.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 3.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 2.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1573297 > 997181 > CHEMBL1573297 > 997181 > > 3382 > 14769578 > Solubility > 18200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL277535 -OEChem-10291521012D 24 27 0 1 0 0 0 0 0999 V2000 -1.8036 3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 2.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 3.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 1.5907 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6709 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 3.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 3.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 3.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 4.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 3.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 3.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > CHEMBL277535 > 16973 > CHEMBL277535 > 16973 > BIFONAZOLE > 1705 > 14768499 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233657 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 3.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -3.4548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL233657 > 394049 > CHEMBL233657 > 394049 > > 2039 > 14768511 > Solubility > 1200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809197 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 3.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1809197 > 1166899 > CHEMBL1809197 > 1166899 > > 4723 > 14768515 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2029359 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -3.4847 1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 0.9847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 1.3196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 0.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -3.0078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -5.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -4.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2029359 > 1342500 > CHEMBL2029359 > 1342500 > > 3922 > 14770489 > Solubility > 47900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1405389 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > CHEMBL1405389 > 829273 > CHEMBL1405389 > 829273 > > 1473 > 14770492 > Solubility > 49000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1829174 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -1.7542 4.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 6.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 7.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 7.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 8.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 8.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 9.9928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 9.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 9.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 10.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 5.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 4.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5598 -0.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8693 -1.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -2.9486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 38 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > CHEMBL1829174 > 1175867 > CHEMBL1829174 > 1175867 > FASIGLIFAM > 5681 > 14770496 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL339851 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > CHEMBL339851 > 217294 > CHEMBL339851 > 217294 > > 987 > 14770498 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL238620 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -2.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL238620 > 406852 > CHEMBL238620 > 406852 > > 147 > 14770508 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1469049 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 5.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 6.4646 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 4.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 10 22 2 0 0 0 0 M END > CHEMBL1469049 > 892933 > CHEMBL1469049 > 892933 > > 1598 > 14768671 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233658 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 3.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1656 -1.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 -2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL233658 > 394051 > CHEMBL233658 > 394051 > > 2055 > 14768674 > Solubility > 2700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL485425 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 6.9180 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 25 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL485425 > 514745 > CHEMBL485425 > 514745 > > 883 > 14768675 > Solubility > 2700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL195431 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 7.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 8.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 9.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL195431 > 324667 > CHEMBL195431 > 324667 > > 2035 > 14768681 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL304087 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 0.2261 2.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 2.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1174 2.1840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 1.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5064 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2464 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0395 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8761 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 -1.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -2.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -3.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 -3.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -4.0632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6099 -3.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1533 -4.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -5.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7663 -5.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 25 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 34 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL304087 > 105181 > CHEMBL304087 > 105181 > MERIMEPODIB > 4929 > 14768520 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1091644 -OEChem-10291521012D 33 38 0 1 0 0 0 0 0999 V2000 -4.2358 -0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 0.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3375 0.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 1.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5640 2.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 3.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 4.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 2.7140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 33 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 10 27 2 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1091644 > 623658 > CHEMBL1091644 > 623658 > LINSITINIB > 4729 > 14768526 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1448393 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 2.6244 -3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -2.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -1.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 2.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 3.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 4.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 5.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 6.1568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 15 27 2 0 0 0 0 M END > CHEMBL1448393 > 872277 > CHEMBL1448393 > 872277 > > 1012 > 14768527 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2104888 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 6.7857 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7857 2.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 3.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 3.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 4.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 5.0751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9231 5.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 6.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 4.2085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5259 4.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 3.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL2104888 > 1377158 > CHEMBL2104888 > 1377158 > INGLIFORIB > 1019 > 14760924 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1721484 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 6.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 4.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > CHEMBL1721484 > 1102215 > CHEMBL1721484 > 1102215 > > 562 > 14760926 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031236 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9049 -5.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 -6.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -6.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -5.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 21 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2031236 > 1343298 > CHEMBL2031236 > 1343298 > > 2404 > 14760931 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL491 -OEChem-10291521012D 20 20 0 0 0 0 0 0 0999 V2000 -4.3345 2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 3.2407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.8707 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > CHEMBL491 > 6787 > CHEMBL491 > 6787 > HYDROXYFLUTAMIDE > 176 > 14760935 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023117 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 9.5688 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1557 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 -1.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 -2.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -3.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -4.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -5.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 -3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -2.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > CHEMBL2023117 > 1338492 > CHEMBL2023117 > 1338492 > > 3870 > 14770317 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809195 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809195 > 1166897 > CHEMBL1809195 > 1166897 > > 4663 > 14768796 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2105728 -OEChem-10291521012D 33 38 0 0 0 0 0 0 0999 V2000 6.0039 6.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 7.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 6.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 5.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 4.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 3.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 2.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.8271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 4.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 5.5289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 7.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 8.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 7.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2105728 > 1377998 > CHEMBL2105728 > 1377998 > CRENOLANIB > 3884 > 14768802 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325708 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 -3.6239 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -0.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.1734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -2.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -4.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -4.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2325708 > 1519889 > CHEMBL2325708 > 1519889 > > 5191 > 14768550 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1082410 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 1.8384 5.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 4.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 4.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 4.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 3.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 2.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 2.6204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 0.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.5919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -2.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 -1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -1.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -3.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -3.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -3.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -2.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -4.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -4.0650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 -4.2522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -5.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1082410 > 630846 > CHEMBL1082410 > 630846 > > 4831 > 14768555 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645495 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 4 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1645495 > 1060618 > CHEMBL1645495 > 1060618 > > 5142 > 14768564 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086660 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 10.0189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 10.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 11.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 12 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2086660 > 1364315 > CHEMBL2086660 > 1364315 > > 5206 > 14768565 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809051 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3059 1.1576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2838 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9540 0.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5915 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1809051 > 1166752 > CHEMBL1809051 > 1166752 > > 4703 > 14768569 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036746 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -0.8688 -4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -6.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 -8.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -9.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -9.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -10.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -11.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -10.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -10.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -7.5435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -6.5919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2036746 > 1346283 > CHEMBL2036746 > 1346283 > > 3067 > 14768572 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2338347 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 4.6164 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 -1.1182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6136 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -1.1205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 3.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2403 3.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 5.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 6.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 6.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 5.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 3.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -0.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0989 -1.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 0.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2338347 > 1528036 > CHEMBL2338347 > 1528036 > > 3363 > 14760941 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL453053 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 1.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4345 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1288 2.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 16 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL453053 > 448390 > CHEMBL453053 > 448390 > > 2041 > 14760946 > Solubility > 478600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158470 -OEChem-10291521012D 31 35 0 1 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8792 0.9038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -0.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7665 -0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5350 -1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -2.3808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8647 -3.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 7 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2158470 > 1425007 > CHEMBL2158470 > 1425007 > > 4615 > 14760950 > Solubility > 478600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1784355 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.4066 5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 5.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 6.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 6.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 4.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 3.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 3.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1784355 > 1151031 > CHEMBL1784355 > 1151031 > > 3333 > 14760952 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL362902 -OEChem-10291521012D 38 41 0 0 0 0 0 0 0999 V2000 6.0725 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 2.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 2.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 3.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -4.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -5.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -6.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -7.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -8.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -6.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -8.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -9.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -9.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -9.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 38 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 36 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > CHEMBL362902 > 310136 > CHEMBL362902 > 310136 > > 212 > 14760955 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177605 -OEChem-10291521012D 31 36 0 0 0 0 0 0 0999 V2000 1.3664 6.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 5.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 6.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 2.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2177605 > 1438391 > CHEMBL2177605 > 1438391 > > 4572 > 14760958 > Solubility > 501200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL264666 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL264666 > 428771 > CHEMBL264666 > 428771 > > 1070 > 14760959 > Solubility > 501200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036567 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 3.9693 -9.9883 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -10.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -10.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -11.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -10.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 -9.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -9.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036567 > 1346103 > CHEMBL2036567 > 1346103 > > 1991 > 14768812 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1829783 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 2.0990 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1016 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9845 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 3.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 4.7588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 2.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -3.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 -3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -3.9959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -0.9934 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1829783 > 1176482 > CHEMBL1829783 > 1176482 > > 5773 > 14768816 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL407848 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -1.9963 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -0.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 -0.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > CHEMBL407848 > 440257 > CHEMBL407848 > 440257 > > 5298 > 14768821 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178940 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8143 2.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 4.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0632 5.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 5.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 6.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 7.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 8.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 7.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 6.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 1 0 0 0 18 31 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2178940 > 1439740 > CHEMBL2178940 > 1439740 > > 4721 > 14760813 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382435 -OEChem-10291521012D 44 47 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 4.4971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 5.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 2.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 6.2365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL382435 > 350757 > CHEMBL382435 > 350757 > > 2516 > 14760815 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030439 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8780 6.5078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 5.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2030439 > 1342493 > CHEMBL2030439 > 1342493 > > 3739 > 14760819 > Solubility > 275400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325705 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 -2.4566 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -2.2432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -2.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -5.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -5.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -5.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2325705 > 1519886 > CHEMBL2325705 > 1519886 > > 5192 > 14768575 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023494 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -3.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3868 -3.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2463 -3.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4027 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5387 -1.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5546 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6966 -0.0598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8227 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 -2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 35 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 31 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 7 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2023494 > 1338873 > CHEMBL2023494 > 1338873 > > 3998 > 14768577 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023487 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 1.7227 -5.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -4.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -3.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -4.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -4.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -4.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -5.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -6.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -7.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -8.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -7.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -6.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -6.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2023487 > 1338866 > CHEMBL2023487 > 1338866 > > 4193 > 14768583 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1511945 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 0.5007 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1511945 > 935829 > CHEMBL1511945 > 935829 > > 380 > 14768586 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036587 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -2.6010 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2137 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -2.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7943 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2089 -1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2036587 > 1346123 > CHEMBL2036587 > 1346123 > > 3259 > 14768589 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164678 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 -0.3669 -1.6980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2164678 > 1428108 > CHEMBL2164678 > 1428108 > > 3961 > 14760968 > Solubility > 524800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164684 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 -0.9769 0.2139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2164684 > 1428114 > CHEMBL2164684 > 1428114 > > 4069 > 14760975 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL244521 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 4.9455 -5.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -4.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -5.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -3.9656 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6301 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 -2.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 -2.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -2.2478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3557 -2.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -2.0192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -3.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 M END > CHEMBL244521 > 389195 > CHEMBL244521 > 389195 > > 4661 > 14760976 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL542001 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 6.9376 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > CHEMBL542001 > 561984 > CHEMBL542001 > 561984 > > 1391 > 14760977 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL483254 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -4.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 -5.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -6.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 -6.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 -7.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1445 -8.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 -7.7926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1026 -8.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 -5.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 -4.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL483254 > 499179 > CHEMBL483254 > 499179 > PANOBINOSTAT > 3342 > 14762168 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL115022 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 3.9920 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL115022 > 189390 > CHEMBL115022 > 189390 > > 834 > 14770333 > Solubility > 24500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL121 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 4.4964 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9861 5.0807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 6.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 6.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2974 6.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 5.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5589 4.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 19 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL121 > 20027 > CHEMBL121 > 20027 > ROSIGLITAZONE > 141 > 14770369 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401875 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -1.7250 7.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 7.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 8.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 9.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 6.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 6.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL401875 > 427024 > CHEMBL401875 > 427024 > > 2032 > 14770372 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL551813 -OEChem-10291521012D 36 38 0 0 0 0 0 0 0999 V2000 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 5.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 8.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 9.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 8.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 10.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 10.0058 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 10.0175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 11.0116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -2.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 32 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 26 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 11 25 2 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL551813 > 560738 > CHEMBL551813 > 560738 > ACTIMIS > 5243 > 14770373 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325735 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 -3.7081 8.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 7.2133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 6.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 7.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 6.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2325735 > 1519917 > CHEMBL2325735 > 1519917 > > 4744 > 14770374 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183492 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL183492 > 305113 > CHEMBL183492 > 305113 > > 836 > 14770375 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL170012 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL170012 > 282232 > CHEMBL170012 > 282232 > > 1037 > 14762171 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL255245 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 4.3625 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 6.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 4.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 4.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 4.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 3.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 2.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -1.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -2.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL255245 > 425659 > CHEMBL255245 > 425659 > > 3366 > 14762175 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL49 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 0.0094 -1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 1.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -1.7376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 -0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0078 -1.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 -2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 -1.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 -0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 -0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0129 -1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5066 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 -2.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL49 > 3599 > CHEMBL49 > 3599 > BUSPIRONE > 295 > 14762188 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL522505 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5983 -1.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -3.2553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6051 -3.0742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 -4.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8470 -3.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -4.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -4.5692 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0006 -5.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -5.4033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3806 -6.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -5.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -6.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 1 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 10 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL522505 > 469215 > CHEMBL522505 > 469215 > > 3179 > 14762189 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183406 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL183406 > 305254 > CHEMBL183406 > 305254 > > 617 > 14770345 > Solubility > 25700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1460133 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1460133 > 884017 > CHEMBL1460133 > 884017 > > 2715 > 14770383 > Solubility > 29500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035017 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 7.4577 2.1109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 2.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 3.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3454 4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2035017 > 1344537 > CHEMBL2035017 > 1344537 > > 5486 > 14760833 > Solubility > 288400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402011 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 30 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 13 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL402011 > 424650 > CHEMBL402011 > 424650 > > 3555 > 14760835 > Solubility > 295100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382054 -OEChem-10291521012D 42 46 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -4.7216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 -5.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -6.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1824 -6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 -7.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -7.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1766 -7.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 -7.1732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 11 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 42 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL382054 > 338245 > CHEMBL382054 > 338245 > > 1217 > 14760841 > Solubility > 302000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL263655 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 1.2633 1.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL263655 > 433362 > CHEMBL263655 > 433362 > > 209 > 14762197 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL397192 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 1.7625 7.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 6.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 5.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 4.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 5.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL397192 > 394039 > CHEMBL397192 > 394039 > > 2008 > 14767953 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1712280 -OEChem-10291521012D 19 22 0 1 0 0 0 0 0999 V2000 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3198 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 4.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 5.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 5.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 4.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1712280 > 1093011 > CHEMBL1712280 > 1093011 > > 1891 > 14767956 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL268100 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -3.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -4.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -5.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -6.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -6.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -7.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -8.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -7.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -8.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -8.5256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 34 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 10 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 3 0 0 0 0 8 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL268100 > 457 > CHEMBL268100 > 457 > > 427 > 14767960 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1209431 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -5.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > CHEMBL1209431 > 683234 > CHEMBL1209431 > 683234 > > 1123 > 14759692 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036737 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 3.5637 -9.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -8.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -7.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -9.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -10.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -11.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -12.3233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 -11.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2036737 > 1346274 > CHEMBL2036737 > 1346274 > > 3249 > 14759702 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249295 -OEChem-10291521012D 39 45 0 1 0 0 0 0 0999 V2000 -3.9123 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -2.3616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -0.3630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 0.6312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3375 0.5237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 1.7329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5640 2.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 3.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 3.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 4.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 3.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 2.7140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 6 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 39 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 16 33 2 0 0 0 0 33 39 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL249295 > 413410 > CHEMBL249295 > 413410 > > 4628 > 14759709 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL344319 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 3.8889 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 -4.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 -4.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -5.6715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL344319 > 247660 > CHEMBL344319 > 247660 > > 1061 > 14759711 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1644358 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1644358 > 1059151 > CHEMBL1644358 > 1059151 > > 432 > 14760853 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL387019 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -2.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -3.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -3.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -4.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 -5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -5.0029 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL387019 > 361746 > CHEMBL387019 > 361746 > > 1197 > 14767970 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL299763 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 4.3552 -3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 -2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 3.0079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 3.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 4.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 4.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 5.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEMBL299763 > 75548 > CHEMBL299763 > 75548 > > 310 > 14767978 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1868497 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -3.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -4.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -4.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 -4.5242 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1868497 > 1209068 > CHEMBL1868497 > 1209068 > > 680 > 14767983 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086669 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 10.0189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 10.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 11.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 11.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 11.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 28 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL2086669 > 1364324 > CHEMBL2086669 > 1364324 > > 5477 > 14767988 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL29611 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL29611 > 39050 > CHEMBL29611 > 39050 > > 1078 > 14759716 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL61835 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 2.6025 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -3.0229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M CHG 2 10 1 11 -1 M END > CHEMBL61835 > 92752 > CHEMBL61835 > 92752 > > 5449 > 14759725 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031225 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 3.5070 -6.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 -6.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -5.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 -4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 30 1 0 0 0 0 30 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031225 > 1343287 > CHEMBL2031225 > 1343287 > > 904 > 14759729 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1496507 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 3.3292 3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 2.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > CHEMBL1496507 > 920391 > CHEMBL1496507 > 920391 > > 3781 > 14759734 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515311 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 2.5995 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2334 2.1466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 3.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -6.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -5.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 -4.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -4.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -4.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -3.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 34 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL515311 > 490195 > CHEMBL515311 > 490195 > > 3205 > 14760876 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL396743 -OEChem-10291521012D 48 51 0 1 0 0 0 0 0999 V2000 -5.4864 8.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 8.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 7.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 7.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 7.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 8.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 7.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 9.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 9.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0206 9.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 8.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 8.1232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 7.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 6.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 6.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 5.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 5.1196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0187 6.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0101 2.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 3.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 4.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 2.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 3.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 3.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0219 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8346 4.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 3.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 2.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 10.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 11.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 11.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 9.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 10.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 9.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 48 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 32 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 10 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 6 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 M END > CHEMBL396743 > 386935 > CHEMBL396743 > 386935 > > 3800 > 14760896 > Solubility > 389000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916286 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL1916286 > 1263741 > CHEMBL1916286 > 1263741 > > 5141 > 14760899 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1080303 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -2.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.7059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 -2.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 -4.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1999 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8646 -4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 -4.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -3.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 -2.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5149 -3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -2.3513 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5154 -5.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2596 -4.6731 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 -6.0089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1833 -6.0853 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 26 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 10 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 37 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 36 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1080303 > 612127 > CHEMBL1080303 > 612127 > > 2856 > 14767993 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL309573 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 11.8891 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 -0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL309573 > 114224 > CHEMBL309573 > 114224 > > 249 > 14768011 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325743 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 -3.3282 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8615 3.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 5.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3686 5.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 6.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 7.6300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 7.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 6.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2325743 > 1519925 > CHEMBL2325743 > 1519925 > > 4482 > 14759542 > Solubility > 109600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL560993 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 4.5702 -0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 2.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 3.5006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1051 1.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7949 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8089 0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 -0.2245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6966 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 -0.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -2.1656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > CHEMBL560993 > 558931 > CHEMBL560993 > 558931 > > 4409 > 14759552 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762531 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -3.4885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -5.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 36 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > CHEMBL1762531 > 1139825 > CHEMBL1762531 > 1139825 > > 4440 > 14768702 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL471584 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > CHEMBL471584 > 459838 > CHEMBL471584 > 459838 > > 3736 > 14768706 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL587723 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 6.0834 -5.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -4.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 -3.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 -2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -1.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5972 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1918 0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5549 3.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5872 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -3.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 32 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 31 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL587723 > 586744 > CHEMBL587723 > 586744 > > 3201 > 14770534 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515854 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 7.7729 -3.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -2.5265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 29 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 11 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL515854 > 514962 > CHEMBL515854 > 514962 > > 2957 > 14770545 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088091 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL2088091 > 1365760 > CHEMBL2088091 > 1365760 > > 1193 > 14770547 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178369 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 4.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 3.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7269 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 2.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0333 1.9085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1197 2.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7406 2.1756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1871 1.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2198 1.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 32 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 19 15 1 1 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 31 1 1 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > CHEMBL2178369 > 1439163 > CHEMBL2178369 > 1439163 > > 5062 > 14770611 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153302 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7439 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8191 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > CHEMBL2153302 > 1423988 > CHEMBL2153302 > 1423988 > > 4288 > 14760982 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL3144586 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 3.0028 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL3144586 > 1633877 > CHEMBL3144586 > 1633877 > > 666 > 14760983 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325706 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 -2.4566 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -2.2432 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -2.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -5.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -5.7778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -5.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4918 -4.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2325706 > 1519887 > CHEMBL2325706 > 1519887 > > 5170 > 14759743 > Solubility > 234400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL25630 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL25630 > 33960 > CHEMBL25630 > 33960 > > 1003 > 14759750 > Solubility > 239900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1534607 -OEChem-10291521012D 16 16 0 0 0 0 0 0 0999 V2000 5.1932 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1534607 > 958491 > CHEMBL1534607 > 958491 > > 4868 > 14759751 > Solubility > 239900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1242297 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -5.6656 4.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 4.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 4.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 3.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 3.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 4.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 5.1734 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 3.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7257 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 4.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 5.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 4.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 3.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 5.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 5.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 5.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2511 6.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 5.6011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1158 4.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 6.5786 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M CHG 2 32 1 34 -1 M END > CHEMBL1242297 > 701525 > CHEMBL1242297 > 701525 > > 1753 > 14759757 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031234 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -4.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -6.0068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2031234 > 1343296 > CHEMBL2031234 > 1343296 > > 898 > 14759760 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036742 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 9.1064 1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3632 1.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5710 2.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 2.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.9264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 30 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 29 2 0 0 0 0 29 30 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2036742 > 1346279 > CHEMBL2036742 > 1346279 > > 3589 > 14759767 > Solubility > 257000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL71 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 4.3226 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 3.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 0.5022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL71 > 6216 > CHEMBL71 > 6216 > CHLORPROMAZINE > 11 > 14760907 > Solubility > 407400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1075 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 2.6005 3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 1.9988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.5074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 0.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 2.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 3.4993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 4.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2259 4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 4.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 30 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 29 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1075 > 139866 > CHEMBL1075 > 139866 > MORICIZINE > 610 > 14759457 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325736 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -0.4541 6.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 6.7921 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 5.8071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 7.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 6.6194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 8 28 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2325736 > 1519918 > CHEMBL2325736 > 1519918 > > 4760 > 14759465 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2059910 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 6.2859 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.4956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 4.0046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 4.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 4.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 5.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 6.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 6.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 6.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 7.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEMBL2059910 > 1355686 > CHEMBL2059910 > 1355686 > > 5665 > 14759471 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809201 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 1.6026 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -6.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -4.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -3.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -3.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -2.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1809201 > 1166904 > CHEMBL1809201 > 1166904 > > 5084 > 14768040 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL361546 -OEChem-10291521012D 23 26 0 1 0 0 0 0 0999 V2000 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9983 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6040 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -5.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -3.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > CHEMBL361546 > 305336 > CHEMBL361546 > 305336 > > 5099 > 14759561 > Solubility > 120200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036745 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 4.8642 6.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 5.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 4.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 5.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 4.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9982 4.5093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 2.5138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1073 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 3.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 4.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 2.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 1.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0201 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.9264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 34 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 32 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 16 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2036745 > 1346282 > CHEMBL2036745 > 1346282 > > 3433 > 14759566 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL254165 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 2.5924 -5.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -6.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -7.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -7.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -4.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL254165 > 427073 > CHEMBL254165 > 427073 > > 2022 > 14759567 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1165632 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > CHEMBL1165632 > 644779 > CHEMBL1165632 > 644779 > > 2654 > 14759571 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL419716 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 6.0449 -8.5253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -9.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -10.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -10.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -10.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -9.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -8.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -7.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -7.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -4.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL419716 > 166664 > CHEMBL419716 > 166664 > > 1960 > 14768722 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086677 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -4.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -4.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -5.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -7.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -8.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -9.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -10.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -10.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -10.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -11.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEMBL2086677 > 1364332 > CHEMBL2086677 > 1364332 > > 5193 > 14768733 > Solubility > 3700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL419951 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL419951 > 194211 > CHEMBL419951 > 194211 > > 673 > 14768735 > Solubility > 3800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1199987 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1199987 > 673937 > CHEMBL1199987 > 673937 > > 4811 > 14768736 > Solubility > 3800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL79004 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 -0.6674 -0.7447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 2.6591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 2.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 2.1265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 3.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 4.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 5.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 5.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL79004 > 128017 > CHEMBL79004 > 128017 > > 2010 > 14768740 > Solubility > 3900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL191239 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 8.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 9.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 9.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 9.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 8.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 7.5028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL191239 > 323942 > CHEMBL191239 > 323942 > > 1252 > 14770549 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL565079 -OEChem-10291521012D 29 30 0 1 0 0 0 0 0999 V2000 4.3880 -4.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -4.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -5.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7511 -4.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -3.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -3.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7566 -2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5284 -1.5659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 3 0 0 0 0 6 29 1 0 0 0 0 M END > CHEMBL565079 > 564008 > CHEMBL565079 > 564008 > > 4616 > 14770557 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036738 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 0.5096 -11.8439 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -11.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -10.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -9.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -10.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -11.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -11.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -9.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -8.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -7.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2036738 > 1346275 > CHEMBL2036738 > 1346275 > > 3250 > 14770564 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL339099 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL339099 > 217424 > CHEMBL339099 > 217424 > > 988 > 14770568 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515839 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 6.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8179 6.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 7.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 8.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 8.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > CHEMBL515839 > 514963 > CHEMBL515839 > 514963 > > 2027 > 14770575 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1522303 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 0.5868 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1779 -1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3432 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1522303 > 946187 > CHEMBL1522303 > 946187 > > 3787 > 14760994 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1967560 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 4.3515 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 1.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 2.0024 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7541 3.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 3.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 4.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 4.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 3.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 2.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 2.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 3.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 0.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1931 -0.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 0.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7924 0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6662 -0.9962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5314 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7919 -1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 -0.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -0.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 34 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > CHEMBL1967560 > 1288851 > CHEMBL1967560 > 1288851 > > 4017 > 14760998 > Solubility > 602600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL360425 -OEChem-10291521012D 44 47 0 1 0 0 0 0 0999 V2000 -3.4804 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -3.0130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -3.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -3.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -4.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -6.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 -5.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -4.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -2.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0804 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 2.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9986 3.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 3.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 4.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 6.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 5.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 6.0216 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 4.0177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 4.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 44 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 43 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 10 44 1 0 0 0 0 M END > CHEMBL360425 > 308587 > CHEMBL360425 > 308587 > > 2578 > 14761010 > Solubility > 660700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2137932 -OEChem-10291521012D 17 18 0 1 0 0 0 0 0999 V2000 2.0970 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL2137932 > 1409883 > CHEMBL2137932 > 1409883 > > 518 > 14761013 > Solubility > 676100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1360977 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 6.0769 4.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 4.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 4.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 5.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1360977 > 784861 > CHEMBL1360977 > 784861 > > 534 > 14761015 > Solubility > 676100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL115125 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL115125 > 187270 > CHEMBL115125 > 187270 > > 1107 > 14761044 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088098 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL2088098 > 1365767 > CHEMBL2088098 > 1365767 > > 1258 > 14761046 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164688 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 -1.3438 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > CHEMBL2164688 > 1428118 > CHEMBL2164688 > 1428118 > > 4179 > 14761048 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778373 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 9.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1778373 > 1146835 > CHEMBL1778373 > 1146835 > > 2513 > 14761052 > Solubility > 831800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036775 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0807 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 1.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 2.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 3.1318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 3.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 3.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 3.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 4.8369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 5.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2407 6.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 7.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 7.8913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 7.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 8.2512 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 6.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 8 28 1 0 0 0 0 M END > CHEMBL2036775 > 1346313 > CHEMBL2036775 > 1346313 > > 3518 > 14761104 > Solubility > 1122000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL129958 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > CHEMBL129958 > 217041 > CHEMBL129958 > 217041 > > 1373 > 14761114 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030800 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 10.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 10.6106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 11.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 11.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 8.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 M END > CHEMBL2030800 > 1342858 > CHEMBL2030800 > 1342858 > > 4059 > 14761116 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL98 -OEChem-10291521012D 19 19 0 0 0 0 0 0 0999 V2000 6.0872 9.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 8.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 7.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 7.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 7.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 5.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL98 > 11305 > CHEMBL98 > 11305 > VORINOSTAT > 1990 > 14761122 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346975 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -10.4071 5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7514 4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7367 4.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1105 3.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4511 2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8069 1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8222 2.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1813 1.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1960 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 0.7987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 2.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.5711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.9530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1194 3.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 38 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 7 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL2346975 > 1528798 > CHEMBL2346975 > 1528798 > > 5150 > 14759649 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835909 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 -10.0027 1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4184 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4234 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 -0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8441 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 1.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.8382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9548 2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 2.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7849 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 25 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1835909 > 1179968 > CHEMBL1835909 > 1179968 > > 5163 > 14759654 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452021 -OEChem-10291521012D 24 25 0 0 0 0 0 0 0999 V2000 -6.4225 4.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 4.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 5.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 3.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > CHEMBL452021 > 448233 > CHEMBL452021 > 448233 > > 1142 > 14759667 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL115405 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 4.3286 0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL115405 > 191451 > CHEMBL115405 > 191451 > > 48 > 14759673 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1723476 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -0.8617 7.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 5.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 6.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1723476 > 1104207 > CHEMBL1723476 > 1104207 > > 2432 > 14768767 > Solubility > 4500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036732 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -2.6010 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2132 -1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8088 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -4.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -4.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 -5.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -6.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 -6.4528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 -5.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 35 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 33 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 24 33 1 0 0 0 0 18 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2036732 > 1346269 > CHEMBL2036732 > 1346269 > > 3439 > 14768772 > Solubility > 4600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669161 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -1.7313 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1669161 > 1068055 > CHEMBL1669161 > 1068055 > > 5557 > 14768777 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL282308 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2132 2.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -1.1812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -3.4161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -3.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 -3.7535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -4.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -4.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -5.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -7.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -7.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -8.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -7.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > CHEMBL282308 > 34774 > CHEMBL282308 > 34774 > > 1026 > 14768780 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036733 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -7.2600 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -3.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -4.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 M END > CHEMBL2036733 > 1346270 > CHEMBL2036733 > 1346270 > > 3209 > 14768786 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1336 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -2.9834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -2.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8062 -2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 -1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6737 -0.9771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -0.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 -1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 0.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 0.0227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 1.0242 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1336 > 276734 > CHEMBL1336 > 276734 > SORAFENIB > 1242 > 14769303 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1570112 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1570112 > 993996 > CHEMBL1570112 > 993996 > > 154 > 14769311 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL387265 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -4.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -4.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL387265 > 359136 > CHEMBL387265 > 359136 > > 1227 > 14769317 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL251388 -OEChem-10291521012D 45 51 0 1 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -8.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -8.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -7.6136 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9797 -7.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -6.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL251388 > 417912 > CHEMBL251388 > 417912 > > 2966 > 14759478 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL84245 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 6.2859 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL84245 > 132599 > CHEMBL84245 > 132599 > > 487 > 14759484 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL574621 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 6.0667 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -3.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL574621 > 572901 > CHEMBL574621 > 572901 > > 4314 > 14759498 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208048 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL208048 > 346697 > CHEMBL208048 > 346697 > > 3295 > 14768051 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL315970 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -2.6932 -4.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -2.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > CHEMBL315970 > 138169 > CHEMBL315970 > 138169 > > 1508 > 14768054 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164246 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 5.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 2.1517 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 3.8896 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 2.5258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEMBL1164246 > 644664 > CHEMBL1164246 > 644664 > > 2791 > 14768065 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1374655 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 4.5514 0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 1.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1374655 > 798539 > CHEMBL1374655 > 798539 > > 221 > 14768749 > Solubility > 4100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1683446 -OEChem-10291521012D 37 39 0 1 0 0 0 0 0999 V2000 3.7066 4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 3.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7066 2.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 3.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 4.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7727 4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -5.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -6.0027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -3.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -3.0002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 5.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 6.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 6.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 3.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 4.1453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2117 4.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 3.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 3.2600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 2.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 2.4014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 2 31 1 0 0 0 0 31 37 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1683446 > 1073555 > CHEMBL1683446 > 1073555 > > 3888 > 14770517 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL435384 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL435384 > 194163 > CHEMBL435384 > 194163 > > 257 > 14770518 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL450061 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 -3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 3 0 0 0 0 M END > CHEMBL450061 > 459889 > CHEMBL450061 > 459889 > > 3834 > 14770581 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL182940 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL182940 > 305263 > CHEMBL182940 > 305263 > > 851 > 14770585 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762547 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -0.8646 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 28 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 28 1 0 0 0 0 3 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1762547 > 1139841 > CHEMBL1762547 > 1139841 > > 4517 > 14770594 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL172450 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 6.9367 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 2 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 M END > CHEMBL172450 > 283866 > CHEMBL172450 > 283866 > > 145 > 14770595 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164689 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -1.0402 -2.4373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -1.0246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -2.3714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL2164689 > 1428119 > CHEMBL2164689 > 1428119 > > 4237 > 14770600 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL107955 -OEChem-10291521012D 44 46 0 1 0 0 0 0 0999 V2000 2.5995 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2334 -1.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 0.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 1.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 -2.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -3.7297 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -4.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -3.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -6.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -6.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -6.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 -5.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -7.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -8.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -7.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -4.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 -4.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 3 0 0 0 23 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 33 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M END > CHEMBL107955 > 175501 > CHEMBL107955 > 175501 > > 4379 > 14761017 > Solubility > 691800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452274 -OEChem-10291521012D 24 25 0 1 0 0 0 0 0999 V2000 -4.6566 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 1.5258 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.8105 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5061 1.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 24 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > CHEMBL452274 > 448389 > CHEMBL452274 > 448389 > > 2058 > 14761029 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1623092 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 2.3805 0.6412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 3.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 3.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 4.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 3.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 4.3771 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9881 2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 2.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1623092 > 1046043 > CHEMBL1623092 > 1046043 > > 1906 > 14761032 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL144188 -OEChem-10291521012D 37 38 0 1 0 0 0 0 0999 V2000 -4.3614 2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 2.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 0.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 1.5185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8614 1.5185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 2.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 4.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9953 5.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 4.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 5.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 4.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0047 5.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 4.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 3.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 4.8845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 4.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 16 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > CHEMBL144188 > 241263 > CHEMBL144188 > 241263 > > 1163 > 14761085 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1736763 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -3.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -4.7020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -4.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -6.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -6.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -6.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -5.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -4.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > CHEMBL1736763 > 1117494 > CHEMBL1736763 > 1117494 > > 2500 > 14761088 > Solubility > 1023300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1089518 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -3.4612 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -5.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -6.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1089518 > 621399 > CHEMBL1089518 > 621399 > > 3195 > 14761095 > Solubility > 1071500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1706173 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 4.8150 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -1.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4242 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4266 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5604 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -0.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -1.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1418 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6540 2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 4.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 2.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 1.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2904 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 -2.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1562 -0.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0225 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8868 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7576 -1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7640 -2.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6303 -2.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8908 -2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 -2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 38 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1706173 > 1086904 > CHEMBL1706173 > 1086904 > > 4094 > 14759597 > Solubility > 138000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL485240 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 8.6573 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 28 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL485240 > 514680 > CHEMBL485240 > 514680 > > 2425 > 14759598 > Solubility > 138000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215022 -OEChem-10291521012D 40 44 0 1 0 0 0 0 0999 V2000 -5.2485 -0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 39 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 17 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL215022 > 363082 > CHEMBL215022 > 363082 > > 2197 > 14759600 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835910 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -8.1606 6.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1621 5.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2969 5.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2984 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1652 3.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 2.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 24 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 9 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1835910 > 1179969 > CHEMBL1835910 > 1179969 > > 5052 > 14759602 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1389402 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -2.5302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1389402 > 813286 > CHEMBL1389402 > 813286 > > 1232 > 14759608 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163767 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 6.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 6.0158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 6.0128 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 7.0143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEMBL1163767 > 644983 > CHEMBL1163767 > 644983 > > 2594 > 14759614 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1186585 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -1.7350 2.0038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.3738 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 0.6388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -4.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 -5.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 -6.0197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -6.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -6.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7784 -6.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 -8.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 -7.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -8.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6265 -8.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4974 -7.5539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5045 -6.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3800 -6.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2484 -6.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2325 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3570 -8.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 35 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 34 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 9 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1186585 > 660535 > CHEMBL1186585 > 660535 > > 4894 > 14770620 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL300429 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL300429 > 77369 > CHEMBL300429 > 77369 > > 317 > 14770625 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL346217 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 3.4252 2.5453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -2.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -2.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > CHEMBL346217 > 253045 > CHEMBL346217 > 253045 > > 587 > 14770626 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1498930 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 3.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 4.5094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1498930 > 922814 > CHEMBL1498930 > 922814 > > 1137 > 14770628 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1401353 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 4.3380 2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 4.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 4.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 6 20 1 0 0 0 0 M END > CHEMBL1401353 > 825237 > CHEMBL1401353 > 825237 > > 2909 > 14770632 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153173 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL2153173 > 1423858 > CHEMBL2153173 > 1423858 > > 3580 > 14770633 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL471951 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 3 0 0 0 0 3 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL471951 > 459943 > CHEMBL471951 > 459943 > > 3846 > 14769616 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL575492 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 4.3435 3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 2.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -4.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL575492 > 572910 > CHEMBL575492 > 572910 > > 4241 > 14769624 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455429 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL455429 > 453171 > CHEMBL455429 > 453171 > > 3372 > 14769325 > Solubility > 6000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL516601 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -3.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -3.5092 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL516601 > 474140 > CHEMBL516601 > 474140 > > 808 > 14769340 > Solubility > 6500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1545637 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 3.4707 5.0093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1545637 > 969521 > CHEMBL1545637 > 969521 > > 2117 > 14769341 > Solubility > 6500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL484571 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 9.2977 -3.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 -2.7470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL484571 > 514681 > CHEMBL484571 > 514681 > > 1216 > 14759502 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL585 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL585 > 17411 > CHEMBL585 > 17411 > TRIAMTERENE > 386 > 14759512 > Solubility > 97700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL453862 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 5.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL453862 > 453107 > CHEMBL453862 > 453107 > > 3404 > 14759517 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1461445 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -3.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -3.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -4.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 -3.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 18 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1461445 > 885329 > CHEMBL1461445 > 885329 > > 3102 > 14759518 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2171018 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 0.8630 7.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 8.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 8.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -3.0141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2171018 > 1430508 > CHEMBL2171018 > 1430508 > > 1584 > 14769435 > Solubility > 9500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL306380 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 3.0677 3.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -3.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -3.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > CHEMBL306380 > 107975 > CHEMBL306380 > 107975 > > 282 > 14769439 > Solubility > 9800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL216749 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 -1.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -2.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 -5.0066 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -5.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 -4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -2.0017 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL216749 > 361755 > CHEMBL216749 > 361755 > > 262 > 14769440 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL42 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 5.0706 4.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 3.9075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 2.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.1930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 0.2898 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL42 > 2261 > CHEMBL42 > 2261 > CLOZAPINE > 211 > 14759623 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL104166 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 4.3432 -6.5131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -6.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -2.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -2.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 4.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 4.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -3.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -4.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 2 3 0 0 0 27 29 1 0 0 0 0 6 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL104166 > 170185 > CHEMBL104166 > 170185 > > 208 > 14759625 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL468 -OEChem-10291521012D 19 21 0 1 0 0 0 0 0999 V2000 7.2909 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -2.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -1.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 M END > CHEMBL468 > 5028 > CHEMBL468 > 5028 > THALIDOMIDE > 2765 > 14759629 > Solubility > 154900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL424899 -OEChem-10291521012D 41 45 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL424899 > 363072 > CHEMBL424899 > 363072 > > 2560 > 14759642 > Solubility > 162200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL291514 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL291514 > 88437 > CHEMBL291514 > 88437 > > 327 > 14769591 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163879 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 4.3345 4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 5.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1163879 > 644950 > CHEMBL1163879 > 644950 > > 2479 > 14769605 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL442591 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -1.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -3.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -3.5092 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL442591 > 473745 > CHEMBL442591 > 473745 > > 648 > 14769611 > Solubility > 21900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL486760 -OEChem-10291521012D 14 16 0 0 0 0 0 0 0999 V2000 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL486760 > 516136 > CHEMBL486760 > 516136 > XANTHENE > 116 > 14768762 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809057 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 1.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3078 -1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1809057 > 1166758 > CHEMBL1809057 > 1166758 > > 4946 > 14769350 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL574238 -OEChem-10291521012D 25 26 0 1 0 0 0 0 0999 V2000 8.8396 8.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8396 8.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 7.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 7.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 7.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 7.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 6.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 5.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 4.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.8163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2261 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9793 -0.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 5.2934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 25 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 21 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL574238 > 572248 > CHEMBL574238 > 572248 > > 5549 > 14769358 > Solubility > 6900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL457016 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 11.8891 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 -0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL457016 > 513724 > CHEMBL457016 > 513724 > > 1099 > 14769363 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023484 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.7609 -6.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -6.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -6.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -7.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -7.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -6.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 15 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023484 > 1338863 > CHEMBL2023484 > 1338863 > > 4208 > 14769372 > Solubility > 7400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL140642 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 1.2347 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -2.2602 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7333 -1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -0.5628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 1.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -2.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -3.6718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 -3.7588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > CHEMBL140642 > 235607 > CHEMBL140642 > 235607 > > 2246 > 14769373 > Solubility > 7600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215203 -OEChem-10291521012D 39 43 0 1 0 0 0 0 0999 V2000 -5.2485 -0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 39 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 38 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 34 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 21 33 1 0 0 0 0 33 34 1 0 0 0 0 17 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL215203 > 363085 > CHEMBL215203 > 363085 > > 2431 > 14759529 > Solubility > 102300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336324 -OEChem-10291521012D 37 42 0 1 0 0 0 0 0999 V2000 2.3716 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.0036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0853 0.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7387 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9813 -2.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0825 2.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9547 2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 4.5066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 4.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 11 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 37 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 36 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL2336324 > 1525992 > CHEMBL2336324 > 1525992 > > 4395 > 14759532 > Solubility > 104700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762522 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1762522 > 1139816 > CHEMBL1762522 > 1139816 > > 4376 > 14770399 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940273 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 9.5643 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1512 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 -1.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7637 -2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6565 -3.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -3.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 -2.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -3.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -3.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5701 -3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2440 -2.6937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL1940273 > 1275126 > CHEMBL1940273 > 1275126 > > 3639 > 14769461 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL428774 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -0.8654 -4.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -3.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 34 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 33 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 16 34 1 0 0 0 0 M END > CHEMBL428774 > 424657 > CHEMBL428774 > 424657 > > 3700 > 14769462 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762536 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 4.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 4.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 5.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 7 26 1 0 0 0 0 2 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1762536 > 1139830 > CHEMBL1762536 > 1139830 > > 4337 > 14769480 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2140153 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 2.6051 2.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL2140153 > 1412104 > CHEMBL2140153 > 1412104 > > 1400 > 14769481 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL454616 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -6.1027 1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 0.9641 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.9487 -0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8140 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8008 -1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 -2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -2.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -3.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 1.4525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3231 0.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 2.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7072 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 17 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL454616 > 450347 > CHEMBL454616 > 450347 > > 150 > 14769381 > Solubility > 7900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL47875 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 7.2909 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL47875 > 68871 > CHEMBL47875 > 68871 > > 784 > 14769382 > Solubility > 7900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023483 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 -3.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 -2.7419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 7 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023483 > 1338862 > CHEMBL2023483 > 1338862 > > 4090 > 14769392 > Solubility > 8300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086680 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -6.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -8.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -5.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 29 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2086680 > 1364335 > CHEMBL2086680 > 1364335 > > 5267 > 14770408 > Solubility > 32400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL399857 -OEChem-10291521012D 45 51 0 1 0 0 0 0 0999 V2000 1.6377 -5.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -6.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -7.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -8.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -8.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -8.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 4 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL399857 > 417918 > CHEMBL399857 > 417918 > > 3148 > 14770412 > Solubility > 33100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256711 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 5.7629 5.1158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 4.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 4.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 4.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 2.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 3.1574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 2.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL256711 > 427080 > CHEMBL256711 > 427080 > > 1953 > 14770414 > Solubility > 33900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1347755 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 1.6562 6.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 5.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 4.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 3.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 3.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 5.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1347755 > 771639 > CHEMBL1347755 > 771639 > > 3788 > 14770417 > Solubility > 33900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824605 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -2.1243 9.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 10.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 10.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 11.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 12.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 11.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 10.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 10.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 10.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 10.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 9.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 8.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 7.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 6.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 3 0 0 0 0 M END > CHEMBL1824605 > 1174708 > CHEMBL1824605 > 1174708 > > 3060 > 14770419 > Solubility > 34700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL101779 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -0.0083 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 5.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -3.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -3.4809 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0792 -4.4809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9386 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8068 -3.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 -2.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -4.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 28 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 6 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL101779 > 164611 > CHEMBL101779 > 164611 > > 588 > 14769485 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2087084 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 0.1819 -5.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 -4.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -4.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -4.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -3.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -3.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0804 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 4.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 5.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 6.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 8.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 6.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 6.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 5.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 17 32 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 20 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2087084 > 1364743 > CHEMBL2087084 > 1364743 > > 5473 > 14769487 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1421 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 0.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 -0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 1.4050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 1.6681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.0553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8888 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 -1.6807 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -5.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -6.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1421 > 361469 > CHEMBL1421 > 361469 > DASATINIB > 3432 > 14769489 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL231836 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -4.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -5.9115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -4.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -2.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL231836 > 394059 > CHEMBL231836 > 394059 > > 2762 > 14769495 > Solubility > 12300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL67860 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.2372 2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 3.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > CHEMBL67860 > 109718 > CHEMBL67860 > 109718 > > 5214 > 14769508 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401349 -OEChem-10291521012D 44 50 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -8.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -9.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -8.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > CHEMBL401349 > 417877 > CHEMBL401349 > 417877 > > 2063 > 14770442 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL19224 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 6.9499 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 4.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 4.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 4.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 4.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 2.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL19224 > 21716 > CHEMBL19224 > 21716 > PAPAVERINE > 447 > 14770444 > Solubility > 38000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL272980 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 6.1004 7.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 6.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 7.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 6.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 5.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 5.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 5.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0894 5.4912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 4.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -3.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 4.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 30 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 14 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL272980 > 434834 > CHEMBL272980 > 434834 > MOCETINOSTAT > 3581 > 14769512 > Solubility > 13500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL250130 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 1.0011 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9989 -2.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -4.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -4.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -5.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 30 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 14 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL250130 > 413933 > CHEMBL250130 > 413933 > > 3105 > 14769526 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951032 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8343 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -1.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 -3.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL1951032 > 1280015 > CHEMBL1951032 > 1280015 > > 5688 > 14769535 > Solubility > 14800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL578061 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > CHEMBL578061 > 587422 > CHEMBL578061 > 587422 > > 1073 > 14769541 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023496 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 -3.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5678 -3.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2462 -2.7351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 -2.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7518 -1.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0346 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -4.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -5.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 7 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023496 > 1338875 > CHEMBL2023496 > 1338875 > > 4020 > 14769544 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2208434 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 0.3600 -2.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -3.4956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3503 -4.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 -4.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -5.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 -6.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -6.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -5.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -8.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -8.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -9.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -10.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -9.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4146 -10.0345 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -8.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -8.0307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -8.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL2208434 > 1448088 > CHEMBL2208434 > 1448088 > > 2096 > 14769552 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257196 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.8983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 -2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL257196 > 424665 > CHEMBL257196 > 424665 > > 3963 > 14769405 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2001019 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 2.8459 5.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 5.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 4.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 4.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 4.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 4.9293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 2.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 2.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6513 -0.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 1.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 28 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 27 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2001019 > 1322310 > CHEMBL2001019 > 1322310 > > 4923 > 14769406 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010830 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2010830 > 1331873 > CHEMBL2010830 > 1331873 > > 1226 > 14769410 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023488 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 3.4596 -5.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -4.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 -4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -5.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9266 -5.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -6.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 -7.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 -8.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 -7.5579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -6.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -6.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2023488 > 1338867 > CHEMBL2023488 > 1338867 > > 4192 > 14769417 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL489514 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 1.5216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1206 2.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1252 2.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 1.2484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6315 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 4.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 21 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 M END > CHEMBL489514 > 457866 > CHEMBL489514 > 457866 > > 3121 > 14769421 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208118 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL208118 > 346348 > CHEMBL208118 > 346348 > > 2936 > 14770459 > Solubility > 41700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762155 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -0.8658 -3.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -1.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -1.4188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -0.0994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 -0.9097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.4097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1762155 > 1139445 > CHEMBL1762155 > 1139445 > > 3476 > 14770470 > Solubility > 43700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824608 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -5.5655 10.0591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 9.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 7.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 7.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 7.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 7.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 7.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 7.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 7.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 9.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 9.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 10.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 10.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 12.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 11.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 8.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 23 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 M END > CHEMBL1824608 > 1174711 > CHEMBL1824608 > 1174711 > > 3059 > 14770475 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1307677 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 1.1805 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -4.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -2.5302 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1307677 > 731561 > CHEMBL1307677 > 731561 > > 292 > 14770484 > Solubility > 46800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1589344 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -0.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -3.3479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.7592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > CHEMBL1589344 > 1013228 > CHEMBL1589344 > 1013228 > > 1245 > 14768637 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1199988 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1199988 > 673938 > CHEMBL1199988 > 673938 > > 4418 > 14768642 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL578235 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -3.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -3.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -4.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -5.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -7.0116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 -7.0087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 -7.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -8.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL578235 > 573052 > CHEMBL578235 > 573052 > > 4225 > 14768651 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL31815 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 4.3474 -4.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 M END > CHEMBL31815 > 41664 > CHEMBL31815 > 41664 > > 1101 > 14769562 > Solubility > 16600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1289494 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 -3.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 9 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1289494 > 715901 > CHEMBL1289494 > 715901 > TIVOZANIB > 3281 > 14769431 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1271081 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 6.9428 1.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.4822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 2.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5647 0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 -0.4997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -3.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -4.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 17 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 9 31 1 0 0 0 0 M END > CHEMBL1271081 > 710330 > CHEMBL1271081 > 710330 > > 3925 > 14768519 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1329874 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 3.9275 5.1272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 4.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 3.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 1.7341 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > CHEMBL1329874 > 753758 > CHEMBL1329874 > 753758 > > 2721 > 14770501 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1727809 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 6.0607 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1727809 > 1108540 > CHEMBL1727809 > 1108540 > > 1170 > 14770505 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2057372 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -6.0549 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -0.5201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.0151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.8480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7857 0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 2.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 3.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7907 3.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 36 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 20 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2057372 > 1353123 > CHEMBL2057372 > 1353123 > > 5664 > 14770507 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL223402 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 7.1739 4.4256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5509 3.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5413 3.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 2.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3066 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3099 1.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 2.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 2.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.4039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6292 0.9777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 12 29 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > CHEMBL223402 > 370906 > CHEMBL223402 > 370906 > > 4790 > 14768670 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257410 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1989 -2.2103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 23 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > CHEMBL257410 > 424669 > CHEMBL257410 > 424669 > > 3988 > 14768521 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023479 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 -3.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 -1.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1601 -0.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -2.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 10 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023479 > 1338858 > CHEMBL2023479 > 1338858 > > 4245 > 14768535 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1375962 -OEChem-10291521012D 25 28 0 1 0 0 0 0 0999 V2000 6.5615 -3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -3.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -3.1676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -3.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 -2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 -1.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 M END > CHEMBL1375962 > 799846 > CHEMBL1375962 > 799846 > > 2591 > 14768540 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL514980 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -4.0182 -2.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -2.7113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3247 -2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -3.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -4.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -5.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1266 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 -5.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -4.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL514980 > 476532 > CHEMBL514980 > 476532 > > 1974 > 14768542 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1170047 -OEChem-10291521012D 13 13 0 0 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > CHEMBL1170047 > 651089 > CHEMBL1170047 > 651089 > INIPARIB > 5015 > 14760915 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809063 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2482 -0.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 -2.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5886 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3031 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 37 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1809063 > 1166764 > CHEMBL1809063 > 1166764 > > 4949 > 14768801 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809070 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7313 -0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1498 -2.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9184 -1.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > CHEMBL1809070 > 1166771 > CHEMBL1809070 > 1166771 > > 4828 > 14768549 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2042445 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 8.7273 5.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8467 4.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL2042445 > 1348876 > CHEMBL2042445 > 1348876 > > 1837 > 14768561 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403594 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > CHEMBL403594 > 438137 > CHEMBL403594 > 438137 > > 3181 > 14768562 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401212 -OEChem-10291521012D 43 49 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -3.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -4.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -4.0076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9406 -4.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -4.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -3.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -5.2965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -6.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -6.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9849 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -5.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -3.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 41 1 0 0 0 0 37 38 1 0 0 0 0 38 43 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > CHEMBL401212 > 417879 > CHEMBL401212 > 417879 > > 2480 > 14768567 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645462 -OEChem-10291521012D 40 45 0 1 0 0 0 0 0999 V2000 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 2.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 2.2345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1129 3.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 1.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2261 2.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 4.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 5.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 4.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 3.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 2.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 1.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 1.0879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 2.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 4.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 40 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 39 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 27 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > CHEMBL1645462 > 1060577 > CHEMBL1645462 > 1060577 > > 3711 > 14768568 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL93215 -OEChem-10291521012D 12 12 0 0 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > CHEMBL93215 > 149919 > CHEMBL93215 > 149919 > > 765 > 14760944 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL387125 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 2.8564 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4486 0.7310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 31 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 31 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL387125 > 365729 > CHEMBL387125 > 365729 > > 2088 > 14760963 > Solubility > 512900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1413389 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 -1.7350 2.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 8.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 7.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 8.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 9.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 9.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 9.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1413389 > 837273 > CHEMBL1413389 > 837273 > > 553 > 14768808 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010853 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 6.3852 -3.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -3.0896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.1046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4351 -2.7047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.2400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0585 -1.8842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0603 -0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -3.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -4.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -4.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -5.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -5.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 -5.7787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -4.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 -6.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL2010853 > 1331896 > CHEMBL2010853 > 1331896 > > 5024 > 14768578 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL181326 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 9.2858 0.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7857 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 2.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 3.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 3.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2856 3.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7908 3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL181326 > 300186 > CHEMBL181326 > 300186 > > 2021 > 14768579 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1276308 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 7.1514 5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 4.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5742 3.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4769 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6123 2.3437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2163 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 3.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 3.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 4.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 5.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 5.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 4.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 6.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 7.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 21 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 22 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1276308 > 712273 > CHEMBL1276308 > 712273 > MIFEPRISTONE > 2658 > 14768588 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164165 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 7.8075 2.5043 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9436 3.0079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9477 4.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 2.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL1164165 > 644976 > CHEMBL1164165 > 644976 > > 801 > 14768596 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346972 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -3.4861 6.0001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 4.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.5711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.9530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 3.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 4.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2346972 > 1528795 > CHEMBL2346972 > 1528795 > > 4880 > 14760967 > Solubility > 524800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL130936 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > CHEMBL130936 > 217281 > CHEMBL130936 > 217281 > > 1394 > 14760978 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL275339 -OEChem-10291521012D 12 13 0 0 0 0 0 0 0999 V2000 0.8054 4.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 3.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 2.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 3.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > CHEMBL275339 > 13394 > CHEMBL275339 > 13394 > > 669 > 14762159 > Solubility > 1258900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL62193 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -2.8635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -3.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -3.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > CHEMBL62193 > 93930 > CHEMBL62193 > 93930 > SULFADIMETHOXINE > 419 > 14762161 > Solubility > 1288200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207130 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -2.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -4.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL207130 > 347054 > CHEMBL207130 > 347054 > > 3160 > 14760822 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256362 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL256362 > 424649 > CHEMBL256362 > 424649 > > 3310 > 14770323 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL453651 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 -3.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 -4.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL453651 > 453104 > CHEMBL453651 > 453104 > > 3624 > 14770335 > Solubility > 24500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL104505 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 4.3458 4.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 3.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 4.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0778 2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -2.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -2.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -4.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -3.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 2 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL104505 > 170167 > CHEMBL104505 > 170167 > > 1183 > 14770371 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1602482 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 3.4707 5.0093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1602482 > 1026366 > CHEMBL1602482 > 1026366 > > 226 > 14770376 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL372860 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 7.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 8.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 9.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL372860 > 324285 > CHEMBL372860 > 324285 > > 1950 > 14770378 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1784357 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 0.7542 5.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 5.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 6.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 7.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 4.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 3.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 4.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 5.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1784357 > 1151033 > CHEMBL1784357 > 1151033 > > 3343 > 14762177 > Solubility > 1380400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL216105 -OEChem-10291521012D 37 42 0 0 0 0 0 0 0999 V2000 -5.2110 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 35 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 34 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 19 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL216105 > 361311 > CHEMBL216105 > 361311 > > 1127 > 14762178 > Solubility > 1380400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1072 -OEChem-10291521012D 25 26 0 0 0 0 0 0 0999 V2000 0.8646 -5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -4.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 -0.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 1.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -0.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL1072 > 139281 > CHEMBL1072 > 139281 > BUMETANIDE > 1506 > 14762186 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205627 -OEChem-10291521012D 36 38 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL205627 > 346551 > CHEMBL205627 > 346551 > > 2427 > 14762192 > Solubility > 1479100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257830 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 0.9440 -6.1382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -5.3951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8701 -4.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -6.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.6519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -3.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 12 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL257830 > 424727 > CHEMBL257830 > 424727 > > 5616 > 14770356 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL507177 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -2.2795 0.6766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 -0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 -0.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -1.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 -2.3361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -3.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -4.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -4.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -5.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -5.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -5.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL507177 > 448132 > CHEMBL507177 > 448132 > > 3511 > 14770357 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2070942 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 -0.8098 5.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 4.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 5.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 4.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 4.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 3.1038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 3.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6098 -3.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5150 -3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -5.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -5.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -4.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -4.4808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > CHEMBL2070942 > 1361096 > CHEMBL2070942 > 1361096 > > 4272 > 14760828 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL363659 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6173 0.4883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 1.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 5.6456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 5.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 4.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 2.6405 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -1.7098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -0.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 -0.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 3 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M END > CHEMBL363659 > 309432 > CHEMBL363659 > 309432 > > 1985 > 14762207 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL495201 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 -1.6922 5.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 4.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 5.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 3.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 3.6897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8424 2.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 2.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 1.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.4768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -3.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -4.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -5.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -6.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -7.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -7.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -6.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 2.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 3.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 4.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 4.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL495201 > 478549 > CHEMBL495201 > 478549 > > 1017 > 14767958 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402548 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -0.6101 2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 1.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 0.8811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3622 0.3898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -0.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 5.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 5.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 6.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 6.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 7.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 8.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 9.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 8.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 7.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 4.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 3.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL402548 > 436278 > CHEMBL402548 > 436278 > DANUSERTIB > 3563 > 14759695 > Solubility > 195000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208292 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0548 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1781 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL208292 > 346405 > CHEMBL208292 > 346405 > > 3023 > 14759698 > Solubility > 195000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158792 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -1.7439 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 3.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 4.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 5.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 5.3906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9887 5.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 6.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 7.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 7.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 8.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 9.7185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 8.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 7.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 4.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 4.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 3.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -2.9910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 17 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 9 30 1 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2158792 > 1425332 > CHEMBL2158792 > 1425332 > > 3721 > 14759706 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL126519 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -1.7463 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -2.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -2.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -3.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 26 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 13 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL126519 > 209998 > CHEMBL126519 > 209998 > > 4428 > 14759707 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178943 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8093 2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 3.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 4.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 4.8907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0291 5.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 6.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 6.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 27 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL2178943 > 1439743 > CHEMBL2178943 > 1439743 > > 4981 > 14759712 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL98345 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -1.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -3.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL98345 > 158145 > CHEMBL98345 > 158145 > > 3017 > 14760847 > Solubility > 316200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL92974 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 3.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 3.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL92974 > 151415 > CHEMBL92974 > 151415 > DOXENITOIN > 68 > 14760848 > Solubility > 316200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL426161 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 6.9367 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 8 31 1 0 0 0 0 M END > CHEMBL426161 > 361480 > CHEMBL426161 > 361480 > > 146 > 14760852 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762528 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -5.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > CHEMBL1762528 > 1139822 > CHEMBL1762528 > 1139822 > > 4319 > 14760861 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL263664 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 5.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 6.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 6.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 7.7317 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 6.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 5.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL263664 > 429079 > CHEMBL263664 > 429079 > > 3642 > 14760862 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL448483 -OEChem-10291521012D 22 23 0 1 0 0 0 0 0999 V2000 2.3367 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6769 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2203 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.9650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.9674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 3.3315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -1.3702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL448483 > 366418 > CHEMBL448483 > 366418 > > 4776 > 14760864 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL395707 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL395707 > 394024 > CHEMBL395707 > 394024 > > 2397 > 14767964 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL91428 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9502 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 -2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -3.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL91428 > 149025 > CHEMBL91428 > 149025 > > 1199 > 14767972 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL97771 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6776 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8138 -3.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL97771 > 156452 > CHEMBL97771 > 156452 > > 357 > 14767973 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL518981 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9426 -4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 -5.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7691 -6.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 11 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL518981 > 520626 > CHEMBL518981 > 520626 > > 938 > 14767975 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL412142 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -3.4434 -0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 -0.0949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 3.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8090 6.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.5001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 24 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 3 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL412142 > 429350 > CHEMBL412142 > 429350 > CHIR-99021 > 4644 > 14767982 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215657 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 5.0180 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -5.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -4.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.9364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 0.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 0.9427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -0.0400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL215657 > 355987 > CHEMBL215657 > 355987 > > 4207 > 14767984 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1900948 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1900948 > 1241519 > CHEMBL1900948 > 1241519 > > 1580 > 14759718 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL458547 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 10.3893 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL458547 > 514879 > CHEMBL458547 > 514879 > > 1185 > 14759732 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1343931 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 0.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 -1.0242 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1343931 > 767815 > CHEMBL1343931 > 767815 > > 1803 > 14759737 > Solubility > 223900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL15706 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 1.7367 3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL15706 > 16423 > CHEMBL15706 > 16423 > > 320 > 14759738 > Solubility > 223900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325990 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8605 2.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 4.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0217 3.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL2325990 > 1520174 > CHEMBL2325990 > 1520174 > > 4502 > 14759740 > Solubility > 229100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1545465 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -4.3345 -2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -2.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 4.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 3.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1545465 > 969349 > CHEMBL1545465 > 969349 > > 2198 > 14760892 > Solubility > 380200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1594958 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 3.7216 -3.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -2.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1594958 > 1018842 > CHEMBL1594958 > 1018842 > > 2900 > 14760893 > Solubility > 380200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1536248 -OEChem-10291521012D 20 21 0 1 0 0 0 0 0999 V2000 -0.0641 4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 2.0895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9263 1.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 1.5908 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6710 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 1.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 1.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 3.0961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > CHEMBL1536248 > 960132 > CHEMBL1536248 > 960132 > > 791 > 14760901 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL186791 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 -4.3026 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -5.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -4.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -6.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4129 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2693 -3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1478 -3.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1701 -2.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3048 -1.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4262 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 39 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 29 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL186791 > 310128 > CHEMBL186791 > 310128 > > 1178 > 14767990 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL103667 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 -7.7992 -8.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5985 -7.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6439 -7.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 -6.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 -5.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1420 -6.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3524 -7.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9825 -4.9263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6563 -4.1811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1544 -3.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -3.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0691 -4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2016 -5.0129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -5.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -4.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 -3.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -6.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -6.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5622 -2.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6491 -1.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -2.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9700 -1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 35 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > CHEMBL103667 > 167995 > CHEMBL103667 > 167995 > DORAMAPIMOD > 2439 > 14768002 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL223360 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -3.4820 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 -6.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -7.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -7.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 -8.0026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -6.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -5.9987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -4.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -4.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -4.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -3.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -2.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -5.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 7 28 1 0 0 0 0 M END > CHEMBL223360 > 371147 > CHEMBL223360 > 371147 > LINIFANIB > 3605 > 14768007 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL30728 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7974 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 2 0 0 0 0 19 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 3 0 0 0 0 M END > CHEMBL30728 > 43597 > CHEMBL30728 > 43597 > > 1316 > 14768010 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031160 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 5.1703 -3.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -2.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9023 -3.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0509 -1.5299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0510 -1.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 -1.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 0.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5592 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0585 -1.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -2.4232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5696 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0805 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5864 1.0466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031160 > 1343222 > CHEMBL2031160 > 1343222 > > 3911 > 14759533 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796297 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -6.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -7.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -5.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -5.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5544 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -3.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 -4.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 -5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 15 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1796297 > 1159345 > CHEMBL1796297 > 1159345 > > 4303 > 14759535 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2042442 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 1.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL2042442 > 1348873 > CHEMBL2042442 > 1348873 > > 1746 > 14759554 > Solubility > 114800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1544597 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 7.0256 2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 3.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1544597 > 968481 > CHEMBL1544597 > 968481 > > 384 > 14759589 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1957266 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -2.7958 -3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -3.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -0.4326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1320 0.5438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -0.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 0.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 1.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -1.7773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -2.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -3.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -2.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 2.0324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 8 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 6 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1957266 > 1282795 > CHEMBL1957266 > 1282795 > > 5838 > 14770529 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1090173 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8660 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -2.5431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -4.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -5.7668 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -5.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -4.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 -1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -0.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 22 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1090173 > 621164 > CHEMBL1090173 > 621164 > > 3291 > 14770538 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036755 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 -0.0120 7.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.7145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7851 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -6.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -7.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -7.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -7.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -6.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -6.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 6.0228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 32 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 28 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2036755 > 1346292 > CHEMBL2036755 > 1346292 > > 3346 > 14770542 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1092581 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5159 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 21 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1092581 > 621217 > CHEMBL1092581 > 621217 > NESBUVIR > 4785 > 14770543 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403877 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 2.9695 -2.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.9990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9697 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -3.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 5.5086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 4.5158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 28 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL403877 > 436970 > CHEMBL403877 > 436970 > > 2185 > 14770544 > Solubility > 61700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031157 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 7.7722 -3.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6419 -3.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -3.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 -2.0265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6493 -2.0192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6566 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 0.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 -2.0339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1556 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 -0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 -1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6569 -2.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1531 -2.9140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.6620 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1659 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6748 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6696 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1786 0.5560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2031157 > 1343219 > CHEMBL2031157 > 1343219 > > 3948 > 14770603 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL197714 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 M END > CHEMBL197714 > 330854 > CHEMBL197714 > 330854 > > 1194 > 14770608 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1321641 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 -1.7350 0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -4.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1321641 > 745525 > CHEMBL1321641 > 745525 > > 736 > 14770609 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2018954 -OEChem-10291521012D 34 36 0 0 0 0 0 0 0999 V2000 6.9396 3.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 3.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 3.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 0.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -2.5063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -2.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -5.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -5.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -6.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -4.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8072 1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 2.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 1.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 6 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL2018954 > 1336693 > CHEMBL2018954 > 1336693 > > 3226 > 14770610 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL194337 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5459 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5561 -4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6892 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -4.4878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > CHEMBL194337 > 327632 > CHEMBL194337 > 327632 > > 2115 > 14770618 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178947 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 4.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 4.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 3.2007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7269 2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 2.7240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0333 1.9085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3511 3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1182 1.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0795 3.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 3.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 19 15 1 1 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 29 1 1 0 0 0 19 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > CHEMBL2178947 > 1439747 > CHEMBL2178947 > 1439747 > > 4933 > 14760986 > Solubility > 562300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL281266 -OEChem-10291521012D 18 20 0 1 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -1.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 -1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3976 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6543 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > CHEMBL281266 > 44118 > CHEMBL281266 > 44118 > > 2972 > 14759762 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL601719 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 0.7313 -1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7313 -1.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 -0.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -0.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8978 -1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3131 -0.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -3.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -4.0165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -2.0088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL601719 > 602271 > CHEMBL601719 > 602271 > CRIZOTINIB > 4095 > 14759765 > Solubility > 257000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL383322 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 6.8225 4.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 4.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 3.4611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 3.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 4.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 5.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > CHEMBL383322 > 340939 > CHEMBL383322 > 340939 > RESIQUIMOD > 1653 > 14760910 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1411769 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 0.8664 0.4994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.5074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 0.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1411769 > 835653 > CHEMBL1411769 > 835653 > > 394 > 14768020 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL586702 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 4.7857 1.3683 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 2.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 4.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 3.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 3.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 4.7131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 5.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 6.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 6.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 5.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 3.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5837 4.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 4.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 4.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 2.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL586702 > 528559 > CHEMBL586702 > 528559 > > 3923 > 14768021 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL91867 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4597 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL91867 > 149820 > CHEMBL91867 > 149820 > > 922 > 14768025 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL371888 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL371888 > 327591 > CHEMBL371888 > 327591 > > 196 > 14768036 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086665 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0751 -0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -8.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -9.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -8.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -9.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -10.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 5 18 1 0 0 0 0 18 35 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 21 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2086665 > 1364320 > CHEMBL2086665 > 1364320 > > 5177 > 14768042 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL186174 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8555 -4.2772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 2.5101 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 2.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -2.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL186174 > 313865 > CHEMBL186174 > 313865 > > 983 > 14759558 > Solubility > 117500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL94191 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL94191 > 151181 > CHEMBL94191 > 151181 > > 1325 > 14759560 > Solubility > 117500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL59956 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 2.5988 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL59956 > 94173 > CHEMBL59956 > 94173 > > 613 > 14759574 > Solubility > 125900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835918 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 -9.8748 4.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8803 4.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 5.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4004 5.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2984 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2134 3.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 3.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 2.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 2.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1835918 > 1179977 > CHEMBL1835918 > 1179977 > > 5060 > 14759578 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023480 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 1.6980 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -4.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -4.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -4.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -4.9682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -6.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 -7.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -7.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -8.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -6.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -6.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2023480 > 1338859 > CHEMBL2023480 > 1338859 > > 4046 > 14768724 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270976 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 3.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 5.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 2 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL1270976 > 710224 > CHEMBL1270976 > 710224 > > 3924 > 14768727 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1282 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 1.7925 4.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 4.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 4.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1282 > 250908 > CHEMBL1282 > 250908 > IMIQUIMOD > 4110 > 14770553 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164668 -OEChem-10291521012D 31 35 0 1 0 0 0 0 0999 V2000 1.4108 -4.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -4.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -5.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -6.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -7.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -3.6627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 -3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -2.6580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 31 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2164668 > 1428097 > CHEMBL2164668 > 1428097 > > 4328 > 14760992 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1498163 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -0.0076 -1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 1.7335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 1.7326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1498163 > 922047 > CHEMBL1498163 > 922047 > > 787 > 14761002 > Solubility > 631000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL254370 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -5.9304 1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0658 1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 2.6152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0688 2.6122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 2.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 3.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9452 4.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 5.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 5.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 3 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL254370 > 424776 > CHEMBL254370 > 424776 > > 5248 > 14761003 > Solubility > 645700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256115 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -4.6458 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 1.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 3.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2747 3.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 4.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4298 4.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1799 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 3.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 1.8402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL256115 > 427019 > CHEMBL256115 > 427019 > > 3306 > 14761011 > Solubility > 676100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL346528 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 0.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL346528 > 260530 > CHEMBL346528 > 260530 > > 354 > 14761043 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL429682 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 1.2340 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -4.5037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.5089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 1.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6518 0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 30 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL429682 > 437055 > CHEMBL429682 > 437055 > > 2176 > 14761051 > Solubility > 831800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1784338 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -7.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -8.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -8.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -7.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -6.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -6.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -8.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -9.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -8.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -8.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1784338 > 1151014 > CHEMBL1784338 > 1151014 > > 4519 > 14761102 > Solubility > 1096500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177601 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 1.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 3.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 M END > CHEMBL2177601 > 1438387 > CHEMBL2177601 > 1438387 > > 4633 > 14761111 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1571801 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.5063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1571801 > 995685 > CHEMBL1571801 > 995685 > > 578 > 14759648 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079588 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 5.2293 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1079588 > 612207 > CHEMBL1079588 > 612207 > > 2379 > 14759652 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1907764 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9397 0.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 3.2157 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6585 3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 31 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL1907764 > 1248315 > CHEMBL1907764 > 1248315 > > 284 > 14759653 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916263 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 -0.9555 -4.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 2.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 3.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 4.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 5.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 6.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 11 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1916263 > 1263718 > CHEMBL1916263 > 1263718 > > 5021 > 14759659 > Solubility > 173800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL483332 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -3.5236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -4.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > CHEMBL483332 > 508776 > CHEMBL483332 > 508776 > > 3026 > 14768768 > Solubility > 4500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325704 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 -2.6402 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.1734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -2.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -4.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -4.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2325704 > 1519885 > CHEMBL2325704 > 1519885 > > 5075 > 14768770 > Solubility > 4600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030006 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 6.9661 2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL2030006 > 1342056 > CHEMBL2030006 > 1342056 > > 5113 > 14768775 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086691 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -4.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -4.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2086691 > 1364346 > CHEMBL2086691 > 1364346 > > 5480 > 14768785 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010838 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -5.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -4.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -4.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL2010838 > 1331881 > CHEMBL2010838 > 1331881 > > 4980 > 14759770 > Solubility > 263000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1196711 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 6.0704 4.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 3.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 3.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.5024 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2056 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5069 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 20 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1196711 > 670661 > CHEMBL1196711 > 670661 > > 582 > 14769319 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835912 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 6.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 7.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 8.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 9.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 9.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 10.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 9.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 8.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1835912 > 1179971 > CHEMBL1835912 > 1179971 > > 5061 > 14759483 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762538 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 6.1280 -4.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -3.9466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -3.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -4.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -4.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -3.7084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.9797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -3.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -4.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -5.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -5.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -4.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -3.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0058 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 0.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 -2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2651 -3.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 -3.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 -2.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8266 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3887 -1.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 2 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1762538 > 1139832 > CHEMBL1762538 > 1139832 > > 4335 > 14759491 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1214827 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 7.7871 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7923 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 -1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -2.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -2.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 29 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 24 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 14 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1214827 > 686684 > CHEMBL1214827 > 686684 > ONALESPIB > 5649 > 14759497 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1091137 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 6.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 7.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 8.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 8.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 3 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1091137 > 622695 > CHEMBL1091137 > 622695 > > 4813 > 14768052 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL264502 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 -4.3026 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -5.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -4.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -6.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4129 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3204 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0051 -2.8180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.5179 -1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9393 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5351 -2.1329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 39 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 29 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL264502 > 310193 > CHEMBL264502 > 310193 > > 2398 > 14768056 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL685 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 6.2859 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL685 > 29637 > CHEMBL685 > 29637 > MEBENDAZOLE > 769 > 14768058 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL483321 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -6.9282 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 -0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 35 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 34 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL483321 > 508707 > CHEMBL483321 > 508707 > > 2941 > 14768064 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1736016 -OEChem-10291521012D 23 25 0 1 0 0 0 0 0999 V2000 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -1.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 5.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 5.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 4.6017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1736016 > 1116747 > CHEMBL1736016 > 1116747 > > 2641 > 14768752 > Solubility > 4200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023482 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -2.4319 -9.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -8.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -7.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 -7.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -6.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -6.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 29 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 14 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 6 32 1 0 0 0 0 M END > CHEMBL2023482 > 1338861 > CHEMBL2023482 > 1338861 > > 3994 > 14768755 > Solubility > 4200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL269538 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 -1.6017 2.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 1.1683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 2.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL269538 > 322 > CHEMBL269538 > 322 > HARMINE > 520 > 14770515 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL514690 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 7.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > CHEMBL514690 > 490264 > CHEMBL514690 > 490264 > > 3163 > 14770520 > Solubility > 56200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL399002 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 0.1755 4.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 5.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 6.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 4.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 4.0166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 2.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 2.6076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 3.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 3.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5573 4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0525 5.1040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 5.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 5.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 4.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 25 32 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL399002 > 399020 > CHEMBL399002 > 399020 > > 5115 > 14770590 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL655 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 -3.2401 1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5662 -1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -2.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -2.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 -3.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -4.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -3.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -4.1127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.1868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 -0.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL655 > 27611 > CHEMBL655 > 27611 > MIDAZOLAM > 1215 > 14770593 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL101473 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL101473 > 164520 > CHEMBL101473 > 164520 > > 701 > 14761023 > Solubility > 724400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778369 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 7.9913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL1778369 > 1146831 > CHEMBL1778369 > 1146831 > > 2422 > 14761039 > Solubility > 776200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL308150 -OEChem-10291521012D 27 28 0 1 0 0 0 0 0999 V2000 5.5611 0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 1.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5662 2.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 1.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3953 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5277 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6543 -0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL308150 > 115776 > CHEMBL308150 > 115776 > > 3123 > 14761092 > Solubility > 1023300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951894 -OEChem-10291521012D 44 48 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 6.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 6.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 6.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 7.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 8.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 7.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 6.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 6.0257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 10 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL1951894 > 1280885 > CHEMBL1951894 > 1280885 > > 2061 > 14759610 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL300940 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 5.0122 0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 2.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 3.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 3.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 2.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 4.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL300940 > 77266 > CHEMBL300940 > 77266 > > 414 > 14759679 > Solubility > 186200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL209689 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 6.0364 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -3.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -3.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -4.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL209689 > 355031 > CHEMBL209689 > 355031 > > 2189 > 14759683 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL16 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 0.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 2.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 3.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 3.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL16 > 921 > CHEMBL16 > 921 > PHENYTOIN > 782 > 14770622 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2017974 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 -1.3770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -1.3848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -2.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -4.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 -4.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 0.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 0.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 1.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEMBL2017974 > 1335704 > CHEMBL2017974 > 1335704 > BUPARLISIB > 4696 > 14770623 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2018969 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -0.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4844 -1.1061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 -1.0079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 5.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 5.8735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 6.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 7.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 7.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 6.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 8.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 7.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 3.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 36 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 27 36 1 0 0 0 0 M END > CHEMBL2018969 > 1336709 > CHEMBL2018969 > 1336709 > > 5667 > 14770630 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1201295 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -4.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 -3.0077 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0637 -2.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 -4.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 -4.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0725 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 -5.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -5.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -6.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 M END > CHEMBL1201295 > 675246 > CHEMBL1201295 > 675246 > BITOLTEROL > 1346 > 14770634 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL192 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 3.4219 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -3.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -3.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -3.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -3.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -1.5288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -2.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9558 -0.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8254 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9513 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL192 > 410802 > CHEMBL192 > 410802 > SILDENAFIL > 2407 > 14769590 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086687 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -2.6316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -4.3636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -3.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL2086687 > 1364342 > CHEMBL2086687 > 1364342 > > 5446 > 14769621 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762526 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1762526 > 1139820 > CHEMBL1762526 > 1139820 > > 4342 > 14769324 > Solubility > 5900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163680 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 6.0156 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL1163680 > 644946 > CHEMBL1163680 > 644946 > > 2392 > 14769326 > Solubility > 6000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256364 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 35 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 34 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 23 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > CHEMBL256364 > 424653 > CHEMBL256364 > 424653 > > 3683 > 14769327 > Solubility > 6000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL413742 -OEChem-10291521012D 43 46 0 1 0 0 0 0 0999 V2000 -6.9282 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4655 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -3.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 -3.2456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 -4.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4171 -2.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1925 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5070 -4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4852 -4.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 -3.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 -2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 -2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 42 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 18 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > CHEMBL413742 > 217110 > CHEMBL413742 > 217110 > > 2205 > 14769342 > Solubility > 6500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940107 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -3.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -5.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9405 -4.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3524 -5.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7638 -6.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 -6.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 -5.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 -4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -6.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 29 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 14 28 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1940107 > 1274958 > CHEMBL1940107 > 1274958 > > 3220 > 14769345 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1580743 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.4880 2.4469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 3.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 3.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 5.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1580743 > 1004627 > CHEMBL1580743 > 1004627 > > 3150 > 14769347 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325719 -OEChem-10291521012D 29 33 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 13 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2325719 > 1519901 > CHEMBL2325719 > 1519901 > > 5833 > 14759505 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325987 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2325987 > 1520171 > CHEMBL2325987 > 1520171 > > 4500 > 14759507 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL370552 -OEChem-10291521012D 44 47 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 7.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 8.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 8.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 8.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 7.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 8.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL370552 > 330765 > CHEMBL370552 > 330765 > > 1964 > 14759519 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL102726 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -4.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -5.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL102726 > 169526 > CHEMBL102726 > 169526 > > 477 > 14759521 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL192316 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -3.5251 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.8772 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0130 -1.7425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 2.5817 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 1.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -1.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -2.3737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 20 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL192316 > 322622 > CHEMBL192316 > 322622 > > 1071 > 14769434 > Solubility > 9500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL507142 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -4.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -4.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL507142 > 453103 > CHEMBL507142 > 453103 > > 3709 > 14769437 > Solubility > 9800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL195128 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 9.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 9.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 9.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL195128 > 324510 > CHEMBL195128 > 324510 > > 984 > 14769445 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL11009 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 6.2961 -1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -5.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL11009 > 8669 > CHEMBL11009 > 8669 > > 151 > 14759633 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1323607 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -6.0129 2.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 1.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 1.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1323607 > 747491 > CHEMBL1323607 > 747491 > > 3701 > 14759635 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336319 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -3.4883 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.0006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6229 4.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 4.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8464 0.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 16 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL2336319 > 1525987 > CHEMBL2336319 > 1525987 > > 4704 > 14759636 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325738 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 7.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2325738 > 1519920 > CHEMBL2325738 > 1519920 > > 4627 > 14769596 > Solubility > 20400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2335885 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 9.5221 -4.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5262 -3.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6663 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8023 -1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -1.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8064 -0.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6745 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 -1.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 31 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2335885 > 1525549 > CHEMBL2335885 > 1525549 > > 4439 > 14769601 > Solubility > 20900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL193 -OEChem-10291521012D 25 26 0 0 0 0 0 0 0999 V2000 -4.1138 -0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.3797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -3.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -3.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -1.7526 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -2.2513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 9 25 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > CHEMBL193 > 419596 > CHEMBL193 > 419596 > NIFEDIPINE > 197 > 14769602 > Solubility > 20900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL99737 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.5698 -10.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -10.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -10.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -10.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -9.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 -8.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -7.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 -7.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -7.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -5.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -4.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -9.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 M END > CHEMBL99737 > 166665 > CHEMBL99737 > 166665 > > 630 > 14769609 > Solubility > 21900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL181610 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL181610 > 300523 > CHEMBL181610 > 300523 > > 529 > 14768766 > Solubility > 4500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1277620 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1277620 > 713598 > CHEMBL1277620 > 713598 > > 1212 > 14769353 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL222102 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 -0.8721 -3.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -4.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -5.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -6.0261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -6.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -7.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -8.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 -6.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -6.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -5.0095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL222102 > 372228 > CHEMBL222102 > 372228 > KU-55933 > 4135 > 14769360 > Solubility > 7100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1975242 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 4.2859 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1975242 > 1296533 > CHEMBL1975242 > 1296533 > > 4898 > 14769370 > Solubility > 7400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325725 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -1.7380 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 33 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 11 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 28 1 0 0 0 0 28 32 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2325725 > 1519907 > CHEMBL2325725 > 1519907 > > 5212 > 14759526 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL380035 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > CHEMBL380035 > 356737 > CHEMBL380035 > 356737 > > 4267 > 14770385 > Solubility > 29500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796289 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -3.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -4.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 -5.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -5.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1796289 > 1159337 > CHEMBL1796289 > 1159337 > > 321 > 14769459 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL478408 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > CHEMBL478408 > 490119 > CHEMBL478408 > 490119 > > 2202 > 14769460 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL118973 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 25 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL118973 > 193963 > CHEMBL118973 > 193963 > > 1187 > 14769464 > Solubility > 11000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346967 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 3.3119 3.2189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.9588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 2.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 2.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0783 2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 0.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 3 0 0 0 0 17 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2346967 > 1528790 > CHEMBL2346967 > 1528790 > > 4403 > 14769474 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL232433 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 0.8892 4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.0150 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 2.6212 4.5125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > CHEMBL232433 > 394025 > CHEMBL232433 > 394025 > > 2396 > 14769476 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762527 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 -2.6084 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -1.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 36 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > CHEMBL1762527 > 1139821 > CHEMBL1762527 > 1139821 > > 4262 > 14769477 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL284536 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 5.2168 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -5.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -6.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -7.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -8.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -6.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -6.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -5.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -4.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -5.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -6.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL284536 > 46375 > CHEMBL284536 > 46375 > > 178 > 14769378 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL522892 -OEChem-10291521012D 29 33 0 0 0 0 0 0 0999 V2000 8.9212 -6.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -5.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -4.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4233 -3.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 -3.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -4.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4186 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9257 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4335 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -0.1077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -1.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4993 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 28 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > CHEMBL522892 > 494834 > CHEMBL522892 > 494834 > DOVITINIB > 3841 > 14769390 > Solubility > 8300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940279 -OEChem-10291521012D 38 43 0 1 0 0 0 0 0999 V2000 -6.2686 -1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 -1.9144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8100 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1961 -1.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6846 -2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7962 -3.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4191 -3.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 -2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1210 -1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -2.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -3.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -3.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -4.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -4.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -3.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -5.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 -3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -3.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 -4.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 38 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 15 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1940279 > 1275132 > CHEMBL1940279 > 1275132 > > 4360 > 14769393 > Solubility > 8300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1234354 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 6.9365 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -0.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 2.5124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6145 2.3342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 4.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 4.0588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8664 5.0588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 4.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 5.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 6.3056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 32 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 27 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL1234354 > 696704 > CHEMBL1234354 > 696704 > > 5638 > 14769398 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL476578 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4083 6.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 7.0506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1226 7.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 6.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 8.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 8.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 8.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 9.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL476578 > 490329 > CHEMBL476578 > 490329 > > 3349 > 14769399 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL303646 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 0.8717 6.5177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 5.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 5.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -4.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL303646 > 112485 > CHEMBL303646 > 112485 > > 274 > 14769403 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL150817 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -4.3316 1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -3.5309 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -0.5136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 24 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL150817 > 250636 > CHEMBL150817 > 250636 > > 158 > 14770416 > Solubility > 33900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL259084 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -4.3122 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -2.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 -3.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3461 -1.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 -1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 2.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.1468 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 -0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -0.6322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 3.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 1.8377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 3.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3174 4.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 4.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 4.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 4.5373 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -2.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 34 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 23 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 7 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL259084 > 428508 > CHEMBL259084 > 428508 > MLN-8054 > 4062 > 14770418 > Solubility > 34700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL107367 -OEChem-10291521012D 42 46 0 1 0 0 0 0 0999 V2000 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -3.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -4.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -5.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -6.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -6.2876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9605 -5.2928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -7.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -7.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -7.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -7.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -8.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -9.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -8.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -9.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -8.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -10.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -10.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -11.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -12.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 -11.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -10.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -6.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -7.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -5.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -4.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 36 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 13 35 2 0 0 0 0 35 36 1 0 0 0 0 4 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL107367 > 173090 > CHEMBL107367 > 173090 > FARGLITAZAR > 2393 > 14770427 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010851 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1236 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.6558 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 0.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 -1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1959 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL2010851 > 1331894 > CHEMBL2010851 > 1331894 > > 4912 > 14769500 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669156 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 29 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1669156 > 1068050 > CHEMBL1669156 > 1068050 > > 5033 > 14769507 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023801 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 9.5827 -0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1637 -0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7494 -1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2440 -2.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5650 -3.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6564 -3.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 -3.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.0172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -4.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -5.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7678 -2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0302 -1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 29 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 14 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 6 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2023801 > 1339183 > CHEMBL2023801 > 1339183 > > 4320 > 14770438 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL270995 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 5.7858 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7857 2.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 2.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 4.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 5.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 6.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 5.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 4.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 4.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5126 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 2.2345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2856 3.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2857 2.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 26 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 M END > CHEMBL270995 > 441029 > CHEMBL270995 > 441029 > BRIVANIB ALANINATE > 3891 > 14770439 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL411799 -OEChem-10291521012D 39 43 0 1 0 0 0 0 0999 V2000 3.4843 -5.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -4.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 -4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 -5.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -7.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -6.0029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 28 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 39 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL411799 > 438038 > CHEMBL411799 > 438038 > > 3381 > 14770440 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL471579 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 3 0 0 0 0 M END > CHEMBL471579 > 459836 > CHEMBL471579 > 459836 > > 3745 > 14770447 > Solubility > 38900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325245 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -3.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 -4.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -5.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL325245 > 192567 > CHEMBL325245 > 192567 > > 1728 > 14770450 > Solubility > 38900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1922094 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 5.2912 -4.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -3.8365 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9251 -3.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 -4.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 -2.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 -2.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 -1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -2.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -2.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 4.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 10 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1922094 > 1265685 > CHEMBL1922094 > 1265685 > APITOLISIB > 5797 > 14770453 > Solubility > 39800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL268313 -OEChem-10291521012D 21 24 0 1 0 0 0 0 0999 V2000 4.3460 3.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7357 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2185 4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL268313 > 1335 > CHEMBL268313 > 1335 > > 294 > 14770457 > Solubility > 40700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233447 -OEChem-10291521012D 26 29 0 1 0 0 0 0 0999 V2000 1.7538 4.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL233447 > 394047 > CHEMBL233447 > 394047 > > 1992 > 14769518 > Solubility > 13800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086688 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -2.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -4.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL2086688 > 1364343 > CHEMBL2086688 > 1364343 > > 5478 > 14769527 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164911 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 5.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 5.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 2.0091 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1164911 > 644820 > CHEMBL1164911 > 644820 > > 2781 > 14769529 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010845 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1236 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 -0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 0.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > CHEMBL2010845 > 1331888 > CHEMBL2010845 > 1331888 > > 4940 > 14769557 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088413 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -5.1955 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -4.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL2088413 > 1366085 > CHEMBL2088413 > 1366085 > > 3444 > 14769559 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214478 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 -4.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -6.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL214478 > 359168 > CHEMBL214478 > 359168 > > 1251 > 14769414 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL413987 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 37 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 36 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 25 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > CHEMBL413987 > 413939 > CHEMBL413987 > 413939 > > 3153 > 14769415 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL196444 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -0.8718 -4.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -3.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -4.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -4.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -5.5044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -6.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -5.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -7.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -7.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -5.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > CHEMBL196444 > 325393 > CHEMBL196444 > 325393 > > 4145 > 14769418 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183261 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 0.0059 -6.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 36 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 6 36 1 0 0 0 0 M END > CHEMBL183261 > 305213 > CHEMBL183261 > 305213 > > 837 > 14769424 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL279072 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL279072 > 33896 > CHEMBL279072 > 33896 > > 970 > 14770462 > Solubility > 41700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256995 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.8983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 -2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL256995 > 424663 > CHEMBL256995 > 424663 > > 3702 > 14770471 > Solubility > 43700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336321 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 -4.3405 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 3.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8464 0.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 17 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 M END > CHEMBL2336321 > 1525989 > CHEMBL2336321 > 1525989 > > 4422 > 14770472 > Solubility > 43700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL39058 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 1.7367 3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -1.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -2.9928 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -5.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -4.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -3.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -2.9965 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL39058 > 62361 > CHEMBL39058 > 62361 > > 1590 > 14770479 > Solubility > 45700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL234952 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1656 -1.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 -2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL234952 > 394056 > CHEMBL234952 > 394056 > > 2193 > 14770480 > Solubility > 45700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1834184 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 9.6359 6.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 5.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6242 4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6242 4.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1184 3.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 2.7557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4259 3.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2768 2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7711 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 1.3578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6838 0.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.4983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1834184 > 1178226 > CHEMBL1834184 > 1178226 > > 5843 > 14770481 > Solubility > 45700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325726 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 10 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2325726 > 1519908 > CHEMBL2325726 > 1519908 > > 5211 > 14770483 > Solubility > 46800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL116210 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 2.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 27 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL116210 > 193775 > CHEMBL116210 > 193775 > > 192 > 14768615 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL517427 -OEChem-10291521012D 28 29 0 1 0 0 0 0 0999 V2000 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 -2.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -3.0102 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7202 -4.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 3 0 0 0 0 M CHG 2 17 1 19 -1 M END > CHEMBL517427 > 518263 > CHEMBL517427 > 518263 > NILVADIPINE > 1446 > 14768622 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL75791 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -0.5217 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL75791 > 118914 > CHEMBL75791 > 118914 > > 330 > 14768625 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086662 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -8.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -9.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -8.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -9.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -10.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 16 33 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 19 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2086662 > 1364317 > CHEMBL2086662 > 1364317 > > 5201 > 14768629 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402798 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL402798 > 438040 > CHEMBL402798 > 438040 > > 3380 > 14768646 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1078983 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -3.4883 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 4.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5621 3.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 3.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0600 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 15 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1078983 > 616942 > CHEMBL1078983 > 616942 > > 4043 > 14768654 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL145085 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 5.6138 -3.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4301 -3.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3379 -2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 0.7382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0429 0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 1.9008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 3.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL145085 > 240166 > CHEMBL145085 > 240166 > > 3856 > 14768657 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1064 -OEChem-10291521012D 37 39 0 1 0 0 0 0 0999 V2000 6.2678 3.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 4.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 4.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 5.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 5.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5464 6.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 4.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 5.4346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2001 3.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 6.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 7.1520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1217 8.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 7.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 6.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 6.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 5.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 5.0329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1816 4.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 4.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 4.8517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0436 4.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 3.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8520 1.3271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 5.6203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8381 5.7957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 36 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 26 35 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 22 36 1 0 0 0 0 36 37 1 1 0 0 0 M END > CHEMBL1064 > 138562 > CHEMBL1064 > 138562 > SIMVASTATIN > 1257 > 14768661 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010836 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -5.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -4.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -4.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL2010836 > 1331879 > CHEMBL2010836 > 1331879 > > 4711 > 14769577 > Solubility > 17800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1624252 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -7.8849 -2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3007 -3.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 -2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -1.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -1.9987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -3.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -4.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -5.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -6.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 -5.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -4.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 30 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1624252 > 1047203 > CHEMBL1624252 > 1047203 > > 2795 > 14768497 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1549615 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -1.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0877 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1549615 > 973499 > CHEMBL1549615 > 973499 > > 1543 > 14768507 > Solubility > 1200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036568 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 4.0260 -9.9608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -10.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -10.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -11.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -10.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -9.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -9.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -8.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -7.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5581 -6.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -6.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -7.5389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.5001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END > CHEMBL2036568 > 1346104 > CHEMBL2036568 > 1346104 > > 3245 > 14768513 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158466 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8792 0.9038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -0.9438 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7665 -0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.3523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5350 -1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -2.3808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8647 -3.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > CHEMBL2158466 > 1425003 > CHEMBL2158466 > 1425003 > > 4618 > 14770486 > Solubility > 46800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL22586 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 4.7859 -1.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL22586 > 27721 > CHEMBL22586 > 27721 > > 1408 > 14770490 > Solubility > 47900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL54 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 0.6420 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 8.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 9.0155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -2.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -3.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL54 > 3859 > CHEMBL54 > 3859 > HALOPERIDOL > 298 > 14770493 > Solubility > 50100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL383593 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 6.0797 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8074 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 36 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 16 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 8 37 1 0 0 0 0 M END > CHEMBL383593 > 333438 > CHEMBL383593 > 333438 > > 2713 > 14770494 > Solubility > 50100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1411716 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 -3.4670 -3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -4.4964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -4.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1411716 > 835600 > CHEMBL1411716 > 835600 > > 1661 > 14770503 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL430503 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 6.6516 3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 2.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL430503 > 162614 > CHEMBL430503 > 162614 > > 571 > 14768667 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL828 -OEChem-10291521012D 14 16 0 0 0 0 0 0 0999 V2000 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 -1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL828 > 57493 > CHEMBL828 > 57493 > PHENOTHIAZINE > 12 > 14768686 > Solubility > 2900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL255968 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL255968 > 438136 > CHEMBL255968 > 438136 > > 3246 > 14768687 > Solubility > 2900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762157 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8658 -3.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -1.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -1.4188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -0.0994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 -0.9097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.4097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 23 33 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 26 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1762157 > 1139447 > CHEMBL1762157 > 1139447 > > 3480 > 14768692 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL394526 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -3.4548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL394526 > 394054 > CHEMBL394526 > 394054 > > 2047 > 14768693 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809223 -OEChem-10291521012D 39 44 0 0 0 0 0 0 0999 V2000 1.6026 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -6.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -4.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 1.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -3.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -3.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -2.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 22 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M END > CHEMBL1809223 > 1166926 > CHEMBL1809223 > 1166926 > > 5059 > 14768531 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669158 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 -2.5981 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 20 1 0 0 0 0 20 30 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1669158 > 1068052 > CHEMBL1669158 > 1068052 > > 5556 > 14768536 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL357815 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > CHEMBL357815 > 250995 > CHEMBL357815 > 250995 > > 746 > 14768544 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL484555 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 4.3363 9.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 8.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 8.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 7.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 6.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 32 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 12 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL484555 > 514599 > CHEMBL484555 > 514599 > > 1261 > 14770513 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL473 -OEChem-10291521012D 29 30 0 1 0 0 0 0 0999 V2000 4.3286 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -1.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 3.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 4.4913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5300 4.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5300 4.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5285 5.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 29 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL473 > 5638 > CHEMBL473 > 5638 > DOFETILIDE > 1615 > 14760916 > Solubility > 426600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL89363 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 6.0543 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 -2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -3.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -4.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -4.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL89363 > 141118 > CHEMBL89363 > 141118 > > 252 > 14760928 > Solubility > 446700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951907 -OEChem-10291521012D 42 45 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 6.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 6.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 6.5156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 5.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 7.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 7.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 M END > CHEMBL1951907 > 1280898 > CHEMBL1951907 > 1280898 > > 1968 > 14760930 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325730 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -2.7670 5.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 6.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2325730 > 1519912 > CHEMBL2325730 > 1519912 > > 4545 > 14760932 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178393 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 0.9515 0.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -0.0522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9591 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7020 -1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 -2.0786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5120 -2.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1805 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1748 -1.8507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5795 -2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9899 -3.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5738 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9785 -3.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3835 -4.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7881 -5.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7818 -5.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3768 -4.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9782 -3.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6849 -0.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 5 26 1 0 0 0 0 M END > CHEMBL2178393 > 1439187 > CHEMBL2178393 > 1439187 > > 5853 > 14768551 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1200139 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 11.9561 4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1454 4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 5.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1200139 > 674089 > CHEMBL1200139 > 674089 > > 4797 > 14768570 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1055 -OEChem-10291521012D 22 24 0 1 0 0 0 0 0999 V2000 4.4435 5.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 4.3168 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 4.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 4.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 2.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 2.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 3.3079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2871 2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1055 > 134333 > CHEMBL1055 > 134333 > CHLORTHALIDONE > 54 > 14760957 > Solubility > 501200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1081913 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -0.8660 5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -3.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -4.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 -4.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -3.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -4.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -6.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -6.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -5.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 -4.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1081913 > 611983 > CHEMBL1081913 > 611983 > > 3973 > 14760816 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL144101 -OEChem-10291521012D 39 40 0 1 0 0 0 0 0999 V2000 10.3111 0.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 0.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4535 1.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3223 2.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5903 2.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7271 2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0854 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0854 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 0.3413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4438 -0.1635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9389 -1.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 -2.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -3.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0951 2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9583 2.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 3.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 3.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 16 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > CHEMBL144101 > 241317 > CHEMBL144101 > 241317 > > 1162 > 14760817 > Solubility > 269200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1199945 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 13.6792 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8685 4.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9561 4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1454 4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 5.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1199945 > 673895 > CHEMBL1199945 > 673895 > > 4793 > 14768590 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036588 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -7.2600 -2.2201 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -3.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -4.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 M END > CHEMBL2036588 > 1346124 > CHEMBL2036588 > 1346124 > > 3260 > 14768597 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951909 -OEChem-10291521012D 44 47 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 4.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 2.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 6.2365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL1951909 > 1280901 > CHEMBL1951909 > 1280901 > > 2657 > 14762156 > Solubility > 1258900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL444810 -OEChem-10291521012D 14 16 0 0 0 0 0 0 0999 V2000 4.2571 2.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL444810 > 463912 > CHEMBL444810 > 463912 > > 412 > 14762158 > Solubility > 1258900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL147797 -OEChem-10291521012D 36 36 0 1 0 0 0 0 0999 V2000 -6.0991 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 1.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -0.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 0.4946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5966 0.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 1.4946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 2.9972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7409 3.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 2.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 3.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 4.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 3.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 3.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7380 3.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 4.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 5.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL147797 > 241890 > CHEMBL147797 > 241890 > > 3027 > 14762164 > Solubility > 1288200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL378730 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 6.0364 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -2.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 -3.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -3.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -2.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -3.0521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -3.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -4.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -4.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 -5.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL378730 > 355032 > CHEMBL378730 > 355032 > > 2464 > 14762165 > Solubility > 1318300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL526925 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 3.4952 -3.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -3.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 -4.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -3.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -3.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -3.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > CHEMBL526925 > 510266 > CHEMBL526925 > 510266 > > 1263 > 14760823 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2152586 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.5988 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL2152586 > 1423265 > CHEMBL2152586 > 1423265 > > 625 > 14760827 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL119489 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 1.7334 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 2.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > CHEMBL119489 > 197822 > CHEMBL119489 > 197822 > > 162 > 14770325 > Solubility > 23400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1720929 -OEChem-10291521012D 23 24 0 1 0 0 0 0 0999 V2000 -0.3706 5.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 4.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 4.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 3.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8143 1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6744 0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 -0.4933 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1720929 > 1101660 > CHEMBL1720929 > 1101660 > > 5488 > 14770328 > Solubility > 23400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL488257 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 3.4739 7.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 6.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 6.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -2.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL488257 > 453027 > CHEMBL488257 > 453027 > > 3879 > 14770336 > Solubility > 24500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1200147 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1454 4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9561 4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1595 6.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1200147 > 674097 > CHEMBL1200147 > 674097 > > 4803 > 14768601 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1170 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 4.6096 6.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 4.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 4.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 3.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8629 3.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6050 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4769 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7357 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6042 0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2163 2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 28 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 28 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 24 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 M END > CHEMBL1170 > 190629 > CHEMBL1170 > 190629 > TESTOSTERONE PROPIONATE > 2667 > 14768607 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2326624 -OEChem-10291521012D 39 43 0 1 0 0 0 0 0999 V2000 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 -0.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4844 -1.1061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7005 -1.0079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 4.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 2.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 2.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 1.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9135 1.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 0.2498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 39 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 38 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > CHEMBL2326624 > 1520815 > CHEMBL2326624 > 1520815 > > 5669 > 14770362 > Solubility > 27500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL562743 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 6.2471 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 1.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.8066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 2.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 0.8139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL562743 > 567272 > CHEMBL562743 > 567272 > > 1082 > 14762172 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2059009 -OEChem-10291521012D 39 41 0 0 0 0 0 0 0999 V2000 6.2859 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 0.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5277 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3953 0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2628 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2716 2.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1413 2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0036 2.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9963 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8586 0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1266 0.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8733 2.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8807 3.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7356 2.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4041 2.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5277 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 39 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 38 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 36 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 26 35 2 0 0 0 0 35 36 1 0 0 0 0 10 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL2059009 > 1354776 > CHEMBL2059009 > 1354776 > > 5626 > 14762191 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1213085 -OEChem-10291521012D 38 43 0 0 0 0 0 0 0999 V2000 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 3.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 4.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 4.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 5.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 6.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 7.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 6.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 7.5080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 5.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 4.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 4.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 5.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 4.5937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 3.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 3.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 23 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1213085 > 684925 > CHEMBL1213085 > 684925 > > 5652 > 14770342 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL381434 -OEChem-10291521012D 27 28 0 0 0 0 0 0 0999 V2000 7.8045 3.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > CHEMBL381434 > 324815 > CHEMBL381434 > 324815 > > 1129 > 14759686 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL517534 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 2.7976 -0.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 0.8973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2660 -0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 -0.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 0.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 0.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 3.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 4.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 4.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 3.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 5.4175 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 5.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 5.7295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 6.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 7.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 7.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL517534 > 466727 > CHEMBL517534 > 466727 > > 3770 > 14760834 > Solubility > 295100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645493 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1645493 > 1060616 > CHEMBL1645493 > 1060616 > > 5247 > 14760842 > Solubility > 309000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL70824 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 12.8688 -0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8891 -1.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5731 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 -0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2865 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 33 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 15 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL70824 > 114336 > CHEMBL70824 > 114336 > > 1112 > 14760844 > Solubility > 309000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031233 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 -5.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -5.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 30 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2031233 > 1343295 > CHEMBL2031233 > 1343295 > > 2387 > 14762199 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL406381 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 -2.6216 -7.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -6.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -5.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -4.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 -4.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -4.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -3.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -2.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -4.4987 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 28 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 26 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 11 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL406381 > 430311 > CHEMBL406381 > 430311 > > 2330 > 14767961 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256994 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -0.0734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 36 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 35 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 23 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > CHEMBL256994 > 424661 > CHEMBL256994 > 424661 > > 3976 > 14767962 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1576727 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -4.3345 -2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -2.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1576727 > 1000611 > CHEMBL1576727 > 1000611 > > 2199 > 14759708 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030964 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 5.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 6.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 6.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 6.7519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6339 5.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 7.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 8.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 7.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 9.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 9.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 9.1629 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 10.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 11.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 10.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 9.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 9.5090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 6.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 7.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 5.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 5.0855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 33 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 1 0 0 0 0 7 33 1 0 0 0 0 M END > CHEMBL2030964 > 1343024 > CHEMBL2030964 > 1343024 > > 4229 > 14760857 > Solubility > 331100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL281470 -OEChem-10291521012D 21 24 0 0 0 0 0 0 0999 V2000 7.3854 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 -1.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -1.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2422 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.8138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 21 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 21 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > CHEMBL281470 > 35461 > CHEMBL281470 > 35461 > > 889 > 14767966 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL180022 -OEChem-10291521012D 40 43 0 0 0 0 0 0 0999 V2000 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 -3.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5160 -3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6378 -5.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 -4.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -4.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -5.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END > CHEMBL180022 > 299120 > CHEMBL180022 > 299120 > NERATINIB > 4279 > 14767968 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824388 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -3.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7357 -4.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 -3.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5799 -2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1824388 > 1174488 > CHEMBL1824388 > 1174488 > > 3133 > 14759719 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824377 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 10.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 10.2744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 9.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 8.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 32 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 6 32 1 0 0 0 0 M END > CHEMBL1824377 > 1174477 > CHEMBL1824377 > 1174477 > > 2920 > 14759726 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL93029 -OEChem-10291521012D 16 18 0 1 0 0 0 0 0999 V2000 6.1297 1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 1.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 2.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 2.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 1.0251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5256 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 1.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 0.5853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > CHEMBL93029 > 151272 > CHEMBL93029 > 151272 > TETRANTOIN > 1820 > 14759739 > Solubility > 223900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL318021 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 9.5614 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5609 2.4895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6945 2.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 4.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4266 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2929 2.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2935 1.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1586 2.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 22 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > CHEMBL318021 > 157113 > CHEMBL318021 > 157113 > > 5729 > 14759741 > Solubility > 229100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1626156 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 4.3434 3.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9394 -3.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -3.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1626156 > 1049107 > CHEMBL1626156 > 1049107 > > 2581 > 14759742 > Solubility > 229100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824369 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 10.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 10.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 10.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 9.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 8.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 7.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 6.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 3 0 0 0 0 6 35 1 0 0 0 0 M END > CHEMBL1824369 > 1174469 > CHEMBL1824369 > 1174469 > > 2904 > 14760877 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178954 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8143 2.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 3.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 4.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 4.8614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0632 5.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 5.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 6.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4949 6.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 7.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 4.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 3.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 1 0 0 0 17 28 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2178954 > 1439754 > CHEMBL2178954 > 1439754 > > 5095 > 14760883 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL179128 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 -0.5888 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7710 2.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 4.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 4.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 4.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 5.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 5.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 6.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 7.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 8.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 9.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 10.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 10.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 11.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 10.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 9.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 8.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 7.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 8.0545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 6.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > CHEMBL179128 > 297930 > CHEMBL179128 > 297930 > > 1938 > 14760884 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL324875 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -4.3239 15.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 14.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 14.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 13.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 12.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 11.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 11.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 10.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 9.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 8.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 7.0138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 7.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 7.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 13.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 14.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL324875 > 180392 > CHEMBL324875 > 180392 > > 1533 > 14760886 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL211866 -OEChem-10291521012D 42 45 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 4.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 5.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 3.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 4.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 M END > CHEMBL211866 > 351139 > CHEMBL211866 > 351139 > > 2532 > 14760898 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL514554 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -8.6676 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7964 -1.5397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 -0.6685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2875 -2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9253 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -3.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 -3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -0.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 1.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 0.6157 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 2.3536 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 1.9795 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 34 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 29 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 9 34 1 0 0 0 0 M END > CHEMBL514554 > 506482 > CHEMBL514554 > 506482 > > 4326 > 14767995 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1306071 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 2.5856 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 1.4773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1306071 > 729955 > CHEMBL1306071 > 729955 > > 1240 > 14768012 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1576980 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -5.2027 2.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 1.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 28 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1576980 > 1000864 > CHEMBL1576980 > 1000864 > > 1790 > 14768014 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036573 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -3.1018 11.5012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 11.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 12.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 12.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 11.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 10.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5186 10.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 9.8749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 9.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 8.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 7.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 8.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 9.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 6.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 6.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 6.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 5.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036573 > 1346109 > CHEMBL2036573 > 1346109 > > 3193 > 14768016 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010834 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -5.2093 -5.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -5.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 17 29 1 0 0 0 0 29 30 1 0 0 0 0 8 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2010834 > 1331877 > CHEMBL2010834 > 1331877 > > 4979 > 14759536 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1485846 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 2.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 2.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1485846 > 909730 > CHEMBL1485846 > 909730 > > 598 > 14759539 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL478407 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > CHEMBL478407 > 490118 > CHEMBL478407 > 490118 > > 2515 > 14759540 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940295 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 10.3761 -4.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7273 -3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -2.6600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3198 -3.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8643 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4568 -1.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 32 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 21 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 12 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1940295 > 1275148 > CHEMBL1940295 > 1275148 > > 4461 > 14759553 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1165588 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 5.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > CHEMBL1165588 > 644777 > CHEMBL1165588 > 644777 > > 2649 > 14759593 > Solubility > 134900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL20403 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -4.0423 0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -0.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -2.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 -1.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -4.5090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > CHEMBL20403 > 25303 > CHEMBL20403 > 25303 > ZD-2138 > 33 > 14768707 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL451462 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 7.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 7.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 7.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 12 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL451462 > 453117 > CHEMBL451462 > 453117 > > 3376 > 14770528 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL470916 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 3 0 0 0 0 3 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL470916 > 459894 > CHEMBL470916 > 459894 > > 3845 > 14770531 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835907 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 -2.7549 -7.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -7.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 -6.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -6.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -7.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -4.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -3.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -4.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 3 0 0 0 0 9 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL1835907 > 1179966 > CHEMBL1835907 > 1179966 > > 5066 > 14770533 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1867535 -OEChem-10291521012D 12 13 0 0 0 0 0 0 0999 V2000 -0.8675 1.5031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > CHEMBL1867535 > 1208106 > CHEMBL1867535 > 1208106 > > 1687 > 14770541 > Solubility > 60300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031224 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 8.7001 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8304 -4.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 -4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -5.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 30 1 0 0 0 0 30 36 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031224 > 1343286 > CHEMBL2031224 > 1343286 > > 601 > 14770606 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010846 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 2.4945 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4629 -1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -1.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -4.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -5.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -6.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -7.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -7.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -6.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 M END > CHEMBL2010846 > 1331889 > CHEMBL2010846 > 1331889 > > 4959 > 14770607 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036584 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -4.8986 -5.4552 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -4.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0742 -3.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 4.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2036584 > 1346120 > CHEMBL2036584 > 1346120 > > 3303 > 14770615 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325742 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 -3.3282 5.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8615 3.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 5.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 5.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3686 5.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 6.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 7.6300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 7.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 6.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2325742 > 1519924 > CHEMBL2325742 > 1519924 > > 4483 > 14770616 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL380454 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6712 -2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -3.0441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6146 -3.2536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -4.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -4.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -4.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL380454 > 346893 > CHEMBL380454 > 346893 > > 3154 > 14770619 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035033 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 1.8723 4.5086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 4.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 3.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 2.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 2.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0063 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2035033 > 1344553 > CHEMBL2035033 > 1344553 > > 5555 > 14760980 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2113324 -OEChem-10291521012D 48 54 0 1 0 0 0 0 0999 V2000 4.7143 2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -2.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -3.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -4.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6377 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -4.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -3.4036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3944 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5579 -5.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8115 -6.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8603 -5.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 -4.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -5.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -6.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -6.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 -6.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -7.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -8.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -7.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -6.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 -0.9651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 48 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 6 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 M END > CHEMBL2113324 > 1385575 > CHEMBL2113324 > 1385575 > > 4488 > 14760985 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1274 -OEChem-10291521012D 22 23 0 0 0 0 0 0 0999 V2000 0.1036 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 2.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 3.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 4.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 4.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 3.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 4.0642 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 5.7918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 5.4318 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 5.5477 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3754 6.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 6.0502 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > CHEMBL1274 > 249414 > CHEMBL1274 > 249414 > NILUTAMIDE > 323 > 14759744 > Solubility > 234400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL377772 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0548 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1781 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 -0.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 -2.3328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL377772 > 346758 > CHEMBL377772 > 346758 > > 2979 > 14759746 > Solubility > 234400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL147149 -OEChem-10291521012D 38 39 0 1 0 0 0 0 0999 V2000 -2.4933 -4.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 -3.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -3.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -4.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.8668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -2.3680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.8693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0975 -0.3706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 -0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -2.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2333 0.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 0.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -3.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -4.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -3.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 30 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 16 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 M END > CHEMBL147149 > 241979 > CHEMBL147149 > 241979 > > 3034 > 14760902 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2315158 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 -3.4612 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -4.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 -3.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -3.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -2.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -3.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3735 -2.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3508 -2.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -2.4440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 29 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 26 2 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2315158 > 1514232 > CHEMBL2315158 > 1514232 > > 4621 > 14760904 > Solubility > 407400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158534 -OEChem-10291521012D 31 36 0 1 0 0 0 0 0999 V2000 -0.1172 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -3.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1458 -2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -0.9520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4388 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1706 -2.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -3.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.7085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5375 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 -1.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8552 -0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -0.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 2.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 7 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2158534 > 1425071 > CHEMBL2158534 > 1425071 > > 4830 > 14760905 > Solubility > 407400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164690 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 -0.0633 -2.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 3 0 0 0 0 M END > CHEMBL2164690 > 1428120 > CHEMBL2164690 > 1428120 > > 4186 > 14759459 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164371 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -1.9951 -6.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -6.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -5.7476 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 -7.7020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -6.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -6.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -4.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -2.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -6.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 9 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2164371 > 1427797 > CHEMBL2164371 > 1427797 > > 4485 > 14759462 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL520003 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 8.2865 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL520003 > 514598 > CHEMBL520003 > 514598 > > 2589 > 14768018 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL232830 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 0.8892 4.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL232830 > 394034 > CHEMBL232830 > 394034 > > 1993 > 14768022 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL223147 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 2.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 3.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 3.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 4.6494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 4.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 3.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 3.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 5.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 6.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 6.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 6.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 6.2729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 5.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL223147 > 489011 > CHEMBL223147 > 489011 > > 5183 > 14768023 > Solubility > 700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL787 -OEChem-10291521012D 42 46 0 1 0 0 0 0 0999 V2000 11.2918 4.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2938 3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2938 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2939 3.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2959 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1623 1.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1687 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2999 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4248 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4272 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5609 2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6951 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 2.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3283 3.3548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 1.6222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 0.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 -0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0962 -0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 -2.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6884 -2.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 4.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 42 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 41 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 40 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > CHEMBL787 > 47447 > CHEMBL787 > 47447 > MONTELUKAST > 3546 > 14768035 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1480201 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 3.8107 -5.2888 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 -4.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -4.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -2.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -1.6829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -1.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 -0.7830 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6314 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 1.4161 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0276 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 2.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 3.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 2.9123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 4.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 3.5362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 5.2756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 4.8995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > CHEMBL1480201 > 904085 > CHEMBL1480201 > 904085 > > 2471 > 14768038 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2094499 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 7.8059 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9419 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL2094499 > 1368953 > CHEMBL2094499 > 1368953 > > 291 > 14768043 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1433131 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 4.8879 2.4547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5272 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 4.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 3.5271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > CHEMBL1433131 > 857015 > CHEMBL1433131 > 857015 > > 2720 > 14759555 > Solubility > 114800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214798 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL214798 > 358882 > CHEMBL214798 > 358882 > > 1177 > 14759568 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1770477 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.1777 8.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 7.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 7.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 6.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 5.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8978 4.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 4.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 3.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 3.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 2.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 1.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 0.4775 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7797 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -0.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -1.2676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 1.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -0.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 4.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 5.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1770477 > 1142778 > CHEMBL1770477 > 1142778 > > 4873 > 14768725 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL282625 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -4.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 -5.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -6.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -5.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -4.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 2 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL282625 > 40730 > CHEMBL282625 > 40730 > > 225 > 14768728 > Solubility > 3600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL408963 -OEChem-10291521012D 41 45 0 0 0 0 0 0 0999 V2000 -3.4846 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -2.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -3.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 1.2287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 2.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 2.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2961 1.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7832 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 1.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 2.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 2.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 41 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 40 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 39 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 37 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 1 0 0 0 0 10 41 1 0 0 0 0 M END > CHEMBL408963 > 440999 > CHEMBL408963 > 440999 > > 4983 > 14768734 > Solubility > 3700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088112 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -2.9809 -1.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0449 3.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 2.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 2.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2088112 > 1365781 > CHEMBL2088112 > 1365781 > > 2059 > 14768737 > Solubility > 3800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL379905 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 -1.2253 -4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -3.7346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -0.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -1.1387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 4 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL379905 > 345963 > CHEMBL379905 > 345963 > > 3068 > 14768738 > Solubility > 3800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257478 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL257478 > 438001 > CHEMBL257478 > 438001 > > 3247 > 14770558 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1507844 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.4298 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 2.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 1.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1507844 > 931728 > CHEMBL1507844 > 931728 > FLINDERSINE > 624 > 14770572 > Solubility > 67600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257167 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL257167 > 425081 > CHEMBL257167 > 425081 > > 1229 > 14770573 > Solubility > 67600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL48082 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 1.9707 -3.7019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -2.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -3.1756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -2.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -2.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL48082 > 70212 > CHEMBL48082 > 70212 > > 475 > 14760989 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2169908 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -2.3816 3.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 3.0033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0975 3.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7306 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 4.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 2.4983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9482 4.1404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 2.3189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3353 3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3174 2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6602 3.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9594 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9444 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9461 2.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8118 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2863 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6281 0.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 3 0 0 0 0 5 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2169908 > 1431500 > CHEMBL2169908 > 1431500 > > 4783 > 14760997 > Solubility > 602600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778356 -OEChem-10291521012D 38 40 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 6.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 7.0080 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 5.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 4.0003 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 26 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M END > CHEMBL1778356 > 1146818 > CHEMBL1778356 > 1146818 > > 2893 > 14761005 > Solubility > 645700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177608 -OEChem-10291521012D 31 36 0 0 0 0 0 0 0999 V2000 0.8933 -1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 -1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 1.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 3.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 M END > CHEMBL2177608 > 1438394 > CHEMBL2177608 > 1438394 > > 4565 > 14761009 > Solubility > 660700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL216769 -OEChem-10291521012D 41 45 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL216769 > 363057 > CHEMBL216769 > 363057 > > 1977 > 14761012 > Solubility > 676100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL218468 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -2.8621 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -2.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -2.3187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -3.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -4.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -4.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -4.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -3.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -2.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -1.5858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -4.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -3.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -3.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -3.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 -2.4278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5344 -1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -2.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > CHEMBL218468 > 365765 > CHEMBL218468 > 365765 > > 1926 > 14761062 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL298700 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 -3.4641 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 1.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -5.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 29 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 13 30 1 0 0 0 0 30 37 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL298700 > 73317 > CHEMBL298700 > 73317 > > 199 > 14761065 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL131885 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 25 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 9 25 1 0 0 0 0 M END > CHEMBL131885 > 217965 > CHEMBL131885 > 217965 > > 751 > 14761103 > Solubility > 1096500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL239513 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL239513 > 404564 > CHEMBL239513 > 404564 > > 134 > 14759650 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153190 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7439 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8191 1.0598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 0.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 1.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > CHEMBL2153190 > 1423875 > CHEMBL2153190 > 1423875 > > 4201 > 14759658 > Solubility > 173800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL505661 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -1.7922 -0.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -1.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 -1.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL505661 > 514616 > CHEMBL505661 > 514616 > THIDIAZURON > 1505 > 14759666 > Solubility > 177800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL255376 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 7.3448 2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 2.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 2.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 36 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 33 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 21 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 16 34 1 0 0 0 0 5 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL255376 > 437559 > CHEMBL255376 > 437559 > > 3257 > 14768769 > Solubility > 4500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL572878 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 -3.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -4.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -6.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -6.0367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -5.0805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -3.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -3.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0672 -1.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 -0.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9355 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 33 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 32 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 24 31 2 0 0 0 0 31 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > CHEMBL572878 > 436277 > CHEMBL572878 > 436277 > TOZASERTIB > 3228 > 14768773 > Solubility > 4600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086653 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -4.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -8.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -6.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -9.0038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -8.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -9.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -10.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086653 > 1364308 > CHEMBL2086653 > 1364308 > > 5182 > 14768778 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL391379 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -1.7211 4.0141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -4.4975 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL391379 > 396576 > CHEMBL391379 > 396576 > > 3313 > 14768787 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL288441 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 6.9286 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -1.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 2.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -3.5092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -3.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -3.5235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 8 30 1 0 0 0 0 30 31 3 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL288441 > 62111 > CHEMBL288441 > 62111 > BOSUTINIB > 2699 > 14768790 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL17157 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -1.7234 10.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 9.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 9.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 9.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 8.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 6.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 7.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -3.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL17157 > 19569 > CHEMBL17157 > 19569 > TERFENADINE > 1573 > 14769302 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL319467 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -6.0671 0.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 -0.0135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 0.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -0.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -0.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -2.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL319467 > 171551 > CHEMBL319467 > 171551 > > 1963 > 14769320 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL197525 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 6 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL197525 > 327606 > CHEMBL197525 > 327606 > > 1250 > 14759476 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL179877 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 M END > CHEMBL179877 > 305169 > CHEMBL179877 > 305169 > > 855 > 14759480 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL379153 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 6.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 7.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 8.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL379153 > 346287 > CHEMBL379153 > 346287 > > 2562 > 14759485 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036576 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -4.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -6.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -7.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -8.3550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -9.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -9.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -11.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -11.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -10.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -9.9838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -7.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -6.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 29 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 27 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 11 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2036576 > 1346112 > CHEMBL2036576 > 1346112 > > 3231 > 14759488 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1471078 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 3.9810 2.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1471078 > 894962 > CHEMBL1471078 > 894962 > > 2001 > 14759492 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1681882 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -4.3316 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7352 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 3.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4701 1.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4560 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 4.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 4.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 5.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8276 6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 7.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 8.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 9.0002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 7.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 6.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 6.0027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0815 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 2.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 36 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 13 19 1 0 0 0 0 19 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 1 0 0 0 0 9 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL1681882 > 1071874 > CHEMBL1681882 > 1071874 > > 5332 > 14759495 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036593 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -8.0701 -4.0362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -3.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6646 -3.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -3.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.6233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -2.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 -1.8418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 -4.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036593 > 1346129 > CHEMBL2036593 > 1346129 > > 3261 > 14768048 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL274713 -OEChem-10291521012D 40 44 0 1 0 0 0 0 0999 V2000 -4.3321 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3755 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 5.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0487 -2.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -3.9824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5082 -5.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -3.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -4.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -4.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3859 -5.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -5.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -3.6443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4421 -3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -4.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 40 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 6 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 6 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 39 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 36 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 23 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL274713 > 416764 > CHEMBL274713 > 416764 > > 2539 > 14768053 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1230609 -OEChem-10291521012D 46 51 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 -3.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -3.5309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 -3.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -2.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 -3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4341 -4.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 -4.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4364 -2.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4193 -2.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -1.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7554 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0699 0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0539 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 1.2033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3903 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 -1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -0.5136 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 29 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 11 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 6 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 46 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > CHEMBL1230609 > 692959 > CHEMBL1230609 > 692959 > FORETINIB > 3631 > 14768057 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL381115 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.4279 2.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -1.0150 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.9364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -4.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -4.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -5.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 8 28 1 0 0 0 0 M END > CHEMBL381115 > 336300 > CHEMBL381115 > 336300 > > 4295 > 14768747 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088260 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -7.3268 -4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 -4.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 3.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 2.5889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 -0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 10 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL2088260 > 1365931 > CHEMBL2088260 > 1365931 > > 4353 > 14768757 > Solubility > 4300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1165028 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 6.0607 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6661 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 1.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1165028 > 647044 > CHEMBL1165028 > 647044 > > 1161 > 14770592 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL398648 -OEChem-10291521012D 45 51 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -6.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -7.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -8.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -8.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -8.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 43 1 0 0 0 0 39 40 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEMBL398648 > 417909 > CHEMBL398648 > 417909 > > 2434 > 14770596 > Solubility > 72400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010832 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -4.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -1.4987 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -4.5063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 -3.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -5.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2010832 > 1331875 > CHEMBL2010832 > 1331875 > > 5100 > 14770598 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL393037 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 3.0846 -2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 1.5171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.8970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -0.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > CHEMBL393037 > 399665 > CHEMBL393037 > 399665 > > 3768 > 14770601 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1800250 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > CHEMBL1800250 > 1161313 > CHEMBL1800250 > 1161313 > > 1147 > 14761022 > Solubility > 707900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL28148 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3002 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL28148 > 34543 > CHEMBL28148 > 34543 > > 1007 > 14761034 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2107760 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 -2.6011 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 6.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 7.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 6.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2107760 > 1380030 > CHEMBL2107760 > 1380030 > NEBENTAN > 1247 > 14761072 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1934418 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 2.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 2.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 2.1088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 18 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1934418 > 1271886 > CHEMBL1934418 > 1271886 > > 5495 > 14761073 > Solubility > 912000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164682 -OEChem-10291521012D 31 35 0 1 0 0 0 0 0999 V2000 1.4108 -4.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -4.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -5.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -6.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -7.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -3.6627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 -3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -2.6580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 31 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2164682 > 1428112 > CHEMBL2164682 > 1428112 > > 4040 > 14761076 > Solubility > 912000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL371688 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 6.0797 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 33 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 8 34 1 0 0 0 0 M END > CHEMBL371688 > 333437 > CHEMBL371688 > 333437 > > 2712 > 14761087 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916282 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1916282 > 1263737 > CHEMBL1916282 > 1263737 > > 5087 > 14761089 > Solubility > 1023300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL12 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 1.6379 3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -0.6857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL12 > 721 > CHEMBL12 > 721 > DIAZEPAM > 370 > 14759596 > Solubility > 138000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163584 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3754 1.6952 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2163584 > 1427003 > CHEMBL2163584 > 1427003 > > 4181 > 14759603 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824606 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -5.5727 6.0539 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 7.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4337 7.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 9.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 8.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 7.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 7.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 7.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 7.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 7.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 9.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 9.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 10.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 10.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 12.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 11.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1824606 > 1174709 > CHEMBL1824606 > 1174709 > > 3058 > 14759604 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778364 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > CHEMBL1778364 > 1146826 > CHEMBL1778364 > 1146826 > > 2334 > 14759613 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL374643 -OEChem-10291521012D 44 49 0 1 0 0 0 0 0999 V2000 6.4360 2.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 0.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0345 -0.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -2.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -3.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -3.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -4.3174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6377 -3.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8611 -4.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6471 -4.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3942 -4.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9832 -3.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3962 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 -1.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 -2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9819 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -5.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -6.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 -6.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2863 -6.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -7.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -6.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -7.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 44 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 24 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 6 43 2 0 0 0 0 43 44 1 0 0 0 0 M END > CHEMBL374643 > 372659 > CHEMBL374643 > 372659 > > 4479 > 14759676 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL379866 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 2.3337 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 1.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -2.2073 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -1.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 0.4666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL379866 > 355839 > CHEMBL379866 > 355839 > > 3431 > 14759680 > Solubility > 186200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2207665 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -1.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 -2.8810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2442 -2.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -2.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -4.3797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -5.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -5.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -4.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -5.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -5.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -5.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.8851 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -3.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -2.8786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -4.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL2207665 > 1447312 > CHEMBL2207665 > 1447312 > > 2689 > 14770631 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1721885 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 6.5062 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.7998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -3.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 -2.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0487 -3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -3.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -2.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 -3.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6736 -3.3582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4673 -2.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 -4.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6521 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -2.2013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2927 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5872 -0.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2541 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9418 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1721885 > 1102616 > CHEMBL1721885 > 1102616 > > 3764 > 14769615 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036577 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -4.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -6.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 -7.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -8.3550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -9.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 -9.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -11.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -11.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -10.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 -9.9838 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 -7.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -6.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 19 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2036577 > 1346113 > CHEMBL2036577 > 1346113 > > 3232 > 14769328 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL428777 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL428777 > 438143 > CHEMBL428777 > 438143 > > 3215 > 14769331 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402584 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 2.6100 5.5078 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL402584 > 425532 > CHEMBL402584 > 425532 > > 3688 > 14769336 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL564131 -OEChem-10291521012D 29 30 0 1 0 0 0 0 0999 V2000 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3541 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -4.7494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -4.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -4.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -6.6901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEMBL564131 > 556955 > CHEMBL564131 > 556955 > > 4613 > 14759504 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL281066 -OEChem-10291521012D 41 44 0 0 0 0 0 0 0999 V2000 -5.1961 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -3.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -2.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 -3.0420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2134 -3.2456 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0098 -4.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4171 -2.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1925 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5070 -4.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4852 -4.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 -3.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 -2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 -2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5483 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL281066 > 31777 > CHEMBL281066 > 31777 > > 372 > 14759508 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256576 -OEChem-10291521012D 39 44 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 30 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 13 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL256576 > 424655 > CHEMBL256576 > 424655 > > 3568 > 14759509 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2069324 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 2.0723 5.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 5.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 6.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 6.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 5.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 5.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 3.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8584 4.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0891 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -2.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -3.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.0888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -3.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -4.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -5.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -5.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -4.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2069324 > 1361100 > CHEMBL2069324 > 1361100 > > 4391 > 14759510 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL276154 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL276154 > 358926 > CHEMBL276154 > 358926 > > 615 > 14759525 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL490512 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 3.4700 2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL490512 > 462271 > CHEMBL490512 > 462271 > > 98 > 14769438 > Solubility > 9800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1461377 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1461377 > 885261 > CHEMBL1461377 > 885261 > > 2507 > 14769441 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796287 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1796287 > 1159335 > CHEMBL1796287 > 1159335 > > 3822 > 14769448 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL354145 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 2.4981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 3.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 4.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > CHEMBL354145 > 284151 > CHEMBL354145 > 284151 > > 1119 > 14769451 > Solubility > 10200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1090123 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1090123 > 622152 > CHEMBL1090123 > 622152 > > 250 > 14759626 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL476993 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 10.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 12 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL476993 > 490263 > CHEMBL476993 > 490263 > > 3222 > 14759632 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796292 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -8.6675 -3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -4.4734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 -3.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0718 -4.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9281 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7897 -2.4695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.7809 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6601 -2.9619 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > CHEMBL1796292 > 1159340 > CHEMBL1796292 > 1159340 > > 3830 > 14769607 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL478442 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL478442 > 490485 > CHEMBL478442 > 490485 > > 964 > 14768763 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2110732 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -4.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -6.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -6.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -5.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2110732 > 1383172 > CHEMBL2110732 > 1383172 > DACOMITINIB > 5657 > 14769351 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL438536 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 -3.4700 1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 3.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 4.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 5.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 4.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 2.5434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 24 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 36 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL438536 > 437512 > CHEMBL438536 > 437512 > > 3335 > 14769354 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086667 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -2.5945 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2110 3.1119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.6945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2110 -1.6945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 1.4031 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2895 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 1.3928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 1.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 2.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 3.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 4.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 5.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 6.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 5.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4887 4.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6234 4.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 6.4260 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8424 7.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8524 5.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2105 6.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 3.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 2.9057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 17 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 35 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 21 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2086667 > 1364322 > CHEMBL2086667 > 1364322 > > 5210 > 14769359 > Solubility > 7100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249789 -OEChem-10291521012D 43 47 0 1 0 0 0 0 0999 V2000 5.3682 -2.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -3.1137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5303 -3.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4232 -3.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -3.7762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0646 -5.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -3.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -3.9792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1344 -4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -4.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3755 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 4.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 5.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 6.0376 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 4.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 4.5086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -4.5147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -4.5175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -5.5161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 43 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 6 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 6 0 0 0 25 32 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 18 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 34 42 2 0 0 0 0 42 43 1 0 0 0 0 M END > CHEMBL249789 > 416771 > CHEMBL249789 > 416771 > > 2622 > 14769365 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1927251 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 1.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 4.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 4.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 3.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 1.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1927251 > 1268206 > CHEMBL1927251 > 1268206 > > 1165 > 14759528 > Solubility > 102300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208330 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 1.7340 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 3.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1564 1.0019 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.0044 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 -0.3636 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL208330 > 345244 > CHEMBL208330 > 345244 > > 2080 > 14770387 > Solubility > 30200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163965 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0143 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1163965 > 645014 > CHEMBL1163965 > 645014 > > 2384 > 14770389 > Solubility > 30200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1442864 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -0.0020 1.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -1.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -0.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 0.8935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1442864 > 866748 > CHEMBL1442864 > 866748 > > 1050 > 14770393 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164374 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1164374 > 645016 > CHEMBL1164374 > 645016 > > 2118 > 14770394 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325983 -OEChem-10291521012D 30 34 0 1 0 0 0 0 0999 V2000 -2.4678 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 4.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 5.6800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2276 6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 7.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 7.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1003 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2325983 > 1520167 > CHEMBL2325983 > 1520167 > > 4575 > 14770396 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2000853 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 0.8707 2.5185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL2000853 > 1322144 > CHEMBL2000853 > 1322144 > > 297 > 14770398 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270670 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 5.2020 5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 5.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -3.5058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > CHEMBL1270670 > 709915 > CHEMBL1270670 > 709915 > > 3953 > 14769478 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL600569 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 1.7310 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 1.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 1.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 -3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 2.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 2.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 4.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 4.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 4.5157 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > CHEMBL600569 > 588831 > CHEMBL600569 > 588831 > > 1040 > 14769484 > Solubility > 11700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010844 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1236 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 -0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 0.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > CHEMBL2010844 > 1331887 > CHEMBL2010844 > 1331887 > > 4941 > 14769385 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL111660 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -5.1963 -4.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -4.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 1.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -4.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -4.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 3 0 0 0 20 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL111660 > 181098 > CHEMBL111660 > 181098 > > 1182 > 14769394 > Solubility > 8500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023486 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.3389 -8.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -7.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -6.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 -6.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -7.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2023486 > 1338865 > CHEMBL2023486 > 1338865 > > 3878 > 14769397 > Solubility > 8500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1427458 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -7.7943 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9327 -2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 -4.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1427458 > 851342 > CHEMBL1427458 > 851342 > > 1024 > 14769401 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036739 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 0.2430 -11.4272 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -10.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -9.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -9.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -9.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -10.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -11.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -8.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -8.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 -9.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -9.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7937 -8.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -7.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2036739 > 1346276 > CHEMBL2036739 > 1346276 > > 3251 > 14769402 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1607077 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1607077 > 1030961 > CHEMBL1607077 > 1030961 > > 3174 > 14770415 > Solubility > 33900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL432628 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL432628 > 193990 > CHEMBL432628 > 193990 > > 903 > 14770420 > Solubility > 34700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL48616 -OEChem-10291521012D 42 47 0 0 0 0 0 0 0999 V2000 6.2961 -1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 2.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -5.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -2.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 -3.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -3.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -4.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 40 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL48616 > 72609 > CHEMBL48616 > 72609 > > 1208 > 14770429 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL484738 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 5.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 6.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL484738 > 514682 > CHEMBL484738 > 514682 > > 607 > 14770431 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402553 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 3.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 4.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 4.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL402553 > 437318 > CHEMBL402553 > 437318 > > 3132 > 14769486 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL436511 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -3.5236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5337 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7901 -4.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > CHEMBL436511 > 327627 > CHEMBL436511 > 327627 > > 1983 > 14769493 > Solubility > 12300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL140365 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 1.6379 3.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.1743 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0873 2.1814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5119 3.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 3.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 4.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 4.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 5.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 5.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 6.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 8.0908 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 7.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.0077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL140365 > 233638 > CHEMBL140365 > 233638 > > 2240 > 14769494 > Solubility > 12300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL100391 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL100391 > 164455 > CHEMBL100391 > 164455 > > 1006 > 14770448 > Solubility > 38900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1439795 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 7.1591 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -2.2295 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -2.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -3.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3090 -3.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 -4.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -4.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -3.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > CHEMBL1439795 > 863679 > CHEMBL1439795 > 863679 > > 3393 > 14770452 > Solubility > 39800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1451129 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 4.3420 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1003 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 1.5068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1451129 > 875013 > CHEMBL1451129 > 875013 > > 1414 > 14769517 > Solubility > 13800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1784339 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 -0.8690 -2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -5.5051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 5.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 5.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 5.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 4.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 3.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 4.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 5.8502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 6.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 5.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 6.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > CHEMBL1784339 > 1151015 > CHEMBL1784339 > 1151015 > > 4513 > 14769520 > Solubility > 13800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL514384 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 2.5995 5.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 5.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -6.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -5.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 -4.4899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 -4.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -4.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -3.4839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 35 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL514384 > 490193 > CHEMBL514384 > 490193 > > 3124 > 14769523 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233035 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2237 6.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 5.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL233035 > 394038 > CHEMBL233035 > 394038 > > 1996 > 14769525 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940268 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -4.3470 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -3.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 -3.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -2.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1940268 > 1275121 > CHEMBL1940268 > 1275121 > > 3542 > 14769530 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233034 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL233034 > 394037 > CHEMBL233034 > 394037 > > 1995 > 14769539 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325475 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL325475 > 194626 > CHEMBL325475 > 194626 > > 95 > 14768608 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153174 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.6120 1.7652 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 5.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 5.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 5.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 5.5203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -4.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -1.3811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -3.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.7450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > CHEMBL2153174 > 1423859 > CHEMBL2153174 > 1423859 > > 3944 > 14768609 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL250687 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 -4.3321 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3755 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 5.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0487 -2.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -3.9824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5082 -5.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -4.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -4.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3859 -5.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -5.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -3.6443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4421 -3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -4.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 38 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 6 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 6 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 37 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 34 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 1 0 0 0 34 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL250687 > 416760 > CHEMBL250687 > 416760 > > 2613 > 14769422 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205816 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL205816 > 346546 > CHEMBL205816 > 346546 > > 2565 > 14769425 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1875812 -OEChem-10291521012D 24 26 0 1 0 0 0 0 0999 V2000 0.4904 5.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 4.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -2.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 4.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > CHEMBL1875812 > 1216383 > CHEMBL1875812 > 1216383 > > 800 > 14769429 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207687 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL207687 > 346349 > CHEMBL207687 > 346349 > > 3032 > 14770463 > Solubility > 42700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL183293 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL183293 > 305081 > CHEMBL183293 > 305081 > > 556 > 14770464 > Solubility > 42700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036753 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -0.0120 7.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.7145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7851 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 -5.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -6.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -7.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 -7.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 6.0228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 27 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 19 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2036753 > 1346290 > CHEMBL2036753 > 1346290 > > 3315 > 14770465 > Solubility > 42700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270772 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 5.2020 5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 5.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL1270772 > 710018 > CHEMBL1270772 > 710018 > > 4005 > 14770474 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809046 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9226 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -0.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1809046 > 1166747 > CHEMBL1809046 > 1166747 > > 4646 > 14770478 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL11348 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -1.7384 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -3.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -1.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL11348 > 8548 > CHEMBL11348 > 8548 > > 821 > 14768614 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809045 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9226 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5963 0.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -0.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 -1.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9628 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6552 -2.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9407 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809045 > 1166746 > CHEMBL1809045 > 1166746 > > 4667 > 14768638 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL372733 -OEChem-10291521012D 48 52 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 7.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 7.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 7.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 9.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 8.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 9.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 10.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 10.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 10.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 35 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 33 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 20 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 3 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 2 0 0 0 0 45 48 1 0 0 0 0 M END > CHEMBL372733 > 330767 > CHEMBL372733 > 330767 > > 1965 > 14768645 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1497967 -OEChem-10291521012D 24 28 0 0 0 0 0 0 0999 V2000 1.1608 1.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -0.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 1.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 M END > CHEMBL1497967 > 921851 > CHEMBL1497967 > 921851 > > 2733 > 14768694 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325695 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 -0.8705 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 8 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2325695 > 1519876 > CHEMBL2325695 > 1519876 > > 5216 > 14768695 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL425300 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 5.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 4.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 3.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > CHEMBL425300 > 378492 > CHEMBL425300 > 378492 > > 5829 > 14769566 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL398295 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -4.3321 -1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3755 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 5.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0487 -2.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -3.9824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5082 -5.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -3.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -4.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3859 -5.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -5.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -3.6443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4421 -3.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -4.3860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 37 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 8 1 1 0 0 0 9 10 1 6 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 6 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 36 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 33 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 23 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL398295 > 416766 > CHEMBL398295 > 416766 > > 2626 > 14768505 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1501191 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 0.4978 10.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 10.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 9.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 7.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 7.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 7.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 8.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 9.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 10.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 5.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 5.5479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1501191 > 925075 > CHEMBL1501191 > 925075 > > 2760 > 14768512 > Solubility > 1200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL188313 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 4.7125 1.9204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -2.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 16 24 1 0 0 0 0 6 25 1 0 0 0 0 M END > CHEMBL188313 > 315729 > CHEMBL188313 > 315729 > > 1720 > 14768514 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL562462 -OEChem-10291521012D 28 29 0 1 0 0 0 0 0999 V2000 -2.0005 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3541 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -4.7494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -4.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 28 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 6 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL562462 > 555256 > CHEMBL562462 > 555256 > > 4714 > 14770491 > Solubility > 47900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207718 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -2.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -3.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -4.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -3.2423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL207718 > 347062 > CHEMBL207718 > 347062 > > 3293 > 14770500 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL113142 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 0.8680 1.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -4.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -4.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -5.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -6.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -7.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 -5.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -1.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL113142 > 184427 > CHEMBL113142 > 184427 > ZM-241385 > 157 > 14770506 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088094 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -4.1591 -2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL2088094 > 1365763 > CHEMBL2088094 > 1365763 > > 1274 > 14768673 > Solubility > 2700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940108 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.5929 -7.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -6.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -6.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -7.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -5.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -5.1356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -3.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -3.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -2.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -5.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 29 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 7 32 1 0 0 0 0 M END > CHEMBL1940108 > 1274959 > CHEMBL1940108 > 1274959 > > 3164 > 14768683 > Solubility > 2900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL119247 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL119247 > 193961 > CHEMBL119247 > 193961 > > 203 > 14768684 > Solubility > 2900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2062774 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 4.2899 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -0.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9372 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8019 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8046 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6713 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 -2.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 -1.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 28 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 28 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2062774 > 1356165 > CHEMBL2062774 > 1356165 > > 4824 > 14768685 > Solubility > 2900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384304 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 -0.8800 2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 1.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.4999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -1.5012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 5.5130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 5.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 5.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 6.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 29 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 16 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL384304 > 361203 > CHEMBL384304 > 361203 > > 3730 > 14768689 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL298019 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -6.9326 -3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 -4.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -5.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL298019 > 63632 > CHEMBL298019 > 63632 > PIRODAVIR > 4620 > 14768539 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669154 -OEChem-10291521012D 38 43 0 0 0 0 0 0 0999 V2000 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -5.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -5.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -4.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -5.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -4.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -4.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 -7.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -8.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -6.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -6.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -8.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -7.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -8.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -9.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -9.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -9.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 32 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1669154 > 1068048 > CHEMBL1669154 > 1068048 > > 5076 > 14768541 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL218714 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 -3.3813 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -2.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5039 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL218714 > 367342 > CHEMBL218714 > 367342 > > 1060 > 14768545 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL193544 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > CHEMBL193544 > 327620 > CHEMBL193544 > 327620 > > 1210 > 14768546 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL93 -OEChem-10291521012D 16 17 0 1 0 0 0 0 0999 V2000 4.7857 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -1.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL93 > 9217 > CHEMBL93 > 9217 > ZILEUTON > 1743 > 14760923 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940306 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 9.1056 -2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -2.0518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -2.6870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 -1.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 3 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1940306 > 1275159 > CHEMBL1940306 > 1275159 > > 4515 > 14760929 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL319136 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 6.6516 4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 3.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 2.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 2.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL319136 > 162617 > CHEMBL319136 > 162617 > > 236 > 14770318 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270279 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 3.0028 -1.2637 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -4.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -6.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -4.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -4.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -3.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 -3.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -4.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -5.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 -7.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -8.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -9.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -9.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 -9.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 -8.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 36 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 36 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 35 1 0 0 0 0 9 36 1 0 0 0 0 M END > CHEMBL1270279 > 709520 > CHEMBL1270279 > 709520 > > 4194 > 14768805 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030448 -OEChem-10291521012D 28 32 0 1 0 0 0 0 0999 V2000 -3.4847 1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 0.9847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -3.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -4.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2120 -5.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -5.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -4.5184 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5905 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 -3.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2030448 > 1342503 > CHEMBL2030448 > 1342503 > > 3955 > 14768548 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL140689 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -0.0116 3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9449 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8117 -0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8132 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 -1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2129 -2.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL140689 > 235521 > CHEMBL140689 > 235521 > > 2192 > 14768553 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2346970 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -3.5959 1.3220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 1.5711 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 0.9530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 2.2131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 2.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 3.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 4.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 5.2512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 2 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2346970 > 1528793 > CHEMBL2346970 > 1528793 > > 4806 > 14768557 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1423878 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 -1.8258 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -4.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -5.4344 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -4.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 2.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 2.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1423878 > 847762 > CHEMBL1423878 > 847762 > > 3873 > 14768559 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL178468 -OEChem-10291521012D 40 45 0 0 0 0 0 0 0999 V2000 12.4390 6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4590 5.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1418 4.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 6.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8165 6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4979 5.4109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 5.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2041 4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8518 5.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 6.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 7.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4682 8.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 5.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 4.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 4.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 5.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 6.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 40 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 38 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 21 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL178468 > 300463 > CHEMBL178468 > 300463 > > 4771 > 14768560 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086663 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 1.7334 -5.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8674 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 4.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 5.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 6.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 8.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 6.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 9.0138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 9.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 9.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 10.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 29 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 11 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2086663 > 1364318 > CHEMBL2086663 > 1364318 > > 5203 > 14768571 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1997966 -OEChem-10291521012D 19 21 0 1 0 0 0 0 0999 V2000 4.3407 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1997966 > 1319257 > CHEMBL1997966 > 1319257 > > 5435 > 14760945 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951899 -OEChem-10291521012D 46 49 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 4.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8102 2.9712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5422 3.9712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1762 2.6051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 33 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 10 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 7 32 1 0 0 0 0 32 33 1 0 0 0 0 3 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 M END > CHEMBL1951899 > 1280890 > CHEMBL1951899 > 1280890 > > 2038 > 14760953 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1934270 -OEChem-10291521012D 31 32 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -1.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.3137 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -0.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 2.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL1934270 > 1271737 > CHEMBL1934270 > 1271737 > > 5147 > 14760962 > Solubility > 512900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL395955 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 1.7538 4.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL395955 > 394032 > CHEMBL395955 > 394032 > > 1989 > 14768813 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL46740 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 5.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 5.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 6.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 6.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 5.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 4.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 4.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 4.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 28 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 2 0 0 0 0 27 28 1 0 0 0 0 11 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL46740 > 65648 > CHEMBL46740 > 65648 > BAZEDOXIFENE > 5788 > 14768817 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010847 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 2.4945 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4629 -1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -1.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -3.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -4.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -5.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 -5.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -4.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -6.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -7.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -7.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -6.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 M END > CHEMBL2010847 > 1331890 > CHEMBL2010847 > 1331890 > > 4962 > 14760811 > Solubility > 263000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2147032 -OEChem-10291521012D 34 39 0 0 0 0 0 0 0999 V2000 1.0000 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -0.8640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.0046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 1.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5294 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5369 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0357 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5426 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5463 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0445 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0479 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5555 -0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0524 -1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0414 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5413 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5325 -0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 0.8724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 2.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2147032 > 1420528 > CHEMBL2147032 > 1420528 > > 5848 > 14768584 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL184685 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -4.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -4.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -6.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -6.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -7.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -8.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 9 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL184685 > 310047 > CHEMBL184685 > 310047 > > 1126 > 14768587 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL595 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 -2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8252 7.5905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 8.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 8.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 9.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 8.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 9.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 2 0 0 0 0 22 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL595 > 19737 > CHEMBL595 > 19737 > PIOGLITAZONE > 398 > 14768600 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079772 -OEChem-10291521012D 28 32 0 1 0 0 0 0 0999 V2000 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8998 2.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 3.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 4.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 4.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 22 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1079772 > 612210 > CHEMBL1079772 > 612210 > > 3037 > 14760966 > Solubility > 524800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL549344 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 5.3198 3.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 3.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 4.3238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 4.1190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 3.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 5.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > CHEMBL549344 > 565032 > CHEMBL549344 > 565032 > > 4753 > 14760970 > Solubility > 537000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL181502 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -3.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL181502 > 305234 > CHEMBL181502 > 305234 > > 550 > 14760825 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL383760 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 -4.1675 -2.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -0.4107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1511 -1.2773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL383760 > 346704 > CHEMBL383760 > 346704 > > 3071 > 14760826 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL418226 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 5.2168 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -3.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -5.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -6.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -6.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -7.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -8.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5822 -6.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 -6.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -5.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -4.8095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -5.6741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -6.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL418226 > 46338 > CHEMBL418226 > 46338 > > 92 > 14770324 > Solubility > 23400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL561426 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -0.8704 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL561426 > 559696 > CHEMBL561426 > 559696 > > 3927 > 14770329 > Solubility > 24000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163803 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -2.4974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2052 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 0.5077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1163803 > 645017 > CHEMBL1163803 > 645017 > > 1109 > 14770331 > Solubility > 24000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940272 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -4.3542 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -3.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -3.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -2.6441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 28 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL1940272 > 1275125 > CHEMBL1940272 > 1275125 > > 3543 > 14770332 > Solubility > 24000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325642 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 1.3574 -3.4503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 -3.8685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 -1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -1.4245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 1.6946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -5.4881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 -5.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -5.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -6.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -6.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -7.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -7.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -6.1752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -5.7642 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2325642 > 1519823 > CHEMBL2325642 > 1519823 > > 5654 > 14770337 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023474 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 0.3370 -8.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -8.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -7.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -6.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -6.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -7.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 25 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > CHEMBL2023474 > 1338853 > CHEMBL2023474 > 1338853 > > 4047 > 14768602 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL271705 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 3.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 2.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 3.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 4.6856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 4.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 23 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL271705 > 437219 > CHEMBL271705 > 437219 > > 3271 > 14768604 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030808 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 9.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 8.8689 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 10.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 11.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 11.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 10.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 10.5974 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 M END > CHEMBL2030808 > 1342866 > CHEMBL2030808 > 1342866 > > 4292 > 14762176 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778370 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL1778370 > 1146832 > CHEMBL1778370 > 1146832 > > 2511 > 14762180 > Solubility > 1380400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031169 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -5.1933 3.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9253 4.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 2.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0637 2.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0637 2.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 1.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 0.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5663 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0714 2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5714 3.3739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0766 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5766 1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0817 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0765 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5816 -0.0961 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031169 > 1343231 > CHEMBL2031169 > 1343231 > > 4036 > 14762182 > Solubility > 1412500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916274 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 3.0011 -4.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -3.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -3.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -4.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1916274 > 1263729 > CHEMBL1916274 > 1263729 > > 5022 > 14762183 > Solubility > 1412500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL304784 -OEChem-10291521012D 30 29 0 1 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1340 2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0981 2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 -1.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > CHEMBL304784 > 106170 > CHEMBL304784 > 106170 > > 358 > 14762184 > Solubility > 1412500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1770471 -OEChem-10291521012D 23 25 0 1 0 0 0 0 0999 V2000 7.2857 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7859 -1.3695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -1.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 -3.1537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -3.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -1.5977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1770471 > 1142772 > CHEMBL1770471 > 1142772 > > 4888 > 14770346 > Solubility > 25700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL258282 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 7.3447 2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3665 2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 3.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 2.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 33 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 32 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL258282 > 437368 > CHEMBL258282 > 437368 > > 3272 > 14770348 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336318 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 -3.4883 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 4.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 2.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 2.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 15 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL2336318 > 1525986 > CHEMBL2336318 > 1525986 > > 4239 > 14770350 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035018 -OEChem-10291521012D 26 30 0 0 0 0 0 0 0999 V2000 -2.9710 2.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 1.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -3.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -2.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2035018 > 1344538 > CHEMBL2035018 > 1344538 > > 5608 > 14770352 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL201307 -OEChem-10291521012D 41 45 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL201307 > 338094 > CHEMBL201307 > 338094 > > 1179 > 14770359 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL425209 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 6.0797 -0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -3.5028 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 -0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 33 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 27 32 1 0 0 0 0 8 33 1 0 0 0 0 M END > CHEMBL425209 > 333718 > CHEMBL425209 > 333718 > > 2710 > 14770361 > Solubility > 26900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1645496 -OEChem-10291521012D 25 28 0 1 0 0 0 0 0999 V2000 -1.7320 1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 4.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 4.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1645496 > 1060619 > CHEMBL1645496 > 1060619 > > 5283 > 14760830 > Solubility > 288400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031173 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -0.0142 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2475 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 6.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 4.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 4.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 3.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 10.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 10.6106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 11.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 11.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 9.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2526 8.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 27 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 10 26 2 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 37 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL2031173 > 1343235 > CHEMBL2031173 > 1343235 > > 4070 > 14760836 > Solubility > 295100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL98350 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 2.6042 -3.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -5.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -4.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -3.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -3.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -1.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL98350 > 157152 > CHEMBL98350 > 157152 > LY-294002 > 279 > 14760839 > Solubility > 302000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL3145143 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 1.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL3145143 > 1634434 > CHEMBL3145143 > 1634434 > > 166 > 14762201 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL150826 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -4.3316 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -4.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 25 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL150826 > 250855 > CHEMBL150826 > 250855 > > 1319 > 14767950 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL119426 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 4.1959 3.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL119426 > 193909 > CHEMBL119426 > 193909 > > 1009 > 14767952 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL161349 -OEChem-10291521012D 44 48 0 1 0 0 0 0 0999 V2000 6.0643 5.5140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 4.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 4.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 2.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -3.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -4.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -5.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -6.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 -6.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -7.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -8.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -7.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -8.0255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4362 -9.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -7.5256 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 4.0136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 44 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 43 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 42 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 17 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 15 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 6 44 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > CHEMBL161349 > 268647 > CHEMBL161349 > 268647 > > 1190 > 14767957 > Solubility > 200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178946 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8093 2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 3.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 4.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 4.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0291 5.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 6.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 6.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 27 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL2178946 > 1439746 > CHEMBL2178946 > 1439746 > > 5006 > 14759701 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL478828 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 6.0556 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL478828 > 490057 > CHEMBL478828 > 490057 > > 2204 > 14759714 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1321598 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 0.9515 0.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 1.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 1.9598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL1321598 > 745482 > CHEMBL1321598 > 745482 > > 1038 > 14760849 > Solubility > 316200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL472210 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -3.4791 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -2.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.5073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3475 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4783 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL472210 > 451660 > CHEMBL472210 > 451660 > > 826 > 14760851 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL182682 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -5.1961 -4.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -4.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -2.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 6 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL182682 > 305105 > CHEMBL182682 > 305105 > > 620 > 14760854 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL507202 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 -1.6511 -4.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > CHEMBL507202 > 511124 > CHEMBL507202 > 511124 > > 3030 > 14760856 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL275224 -OEChem-10291521012D 13 15 0 0 0 0 0 0 0999 V2000 -0.3143 0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 2.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL275224 > 9895 > CHEMBL275224 > 9895 > NORHARMANE > 616 > 14760865 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940286 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 6.3746 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3604 -7.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 -6.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -6.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0441 -5.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -4.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7544 -3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.9881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4568 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 -4.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 34 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 2 0 0 0 0 33 34 1 0 0 0 0 6 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1940286 > 1275139 > CHEMBL1940286 > 1275139 > > 4590 > 14760868 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2079588 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 2.6074 7.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 7.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 5.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.4906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 5.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 6.0242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 13 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2079588 > 1363819 > CHEMBL2079588 > 1363819 > TELATINIB > 3738 > 14767967 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL534044 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 6.2639 4.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 3.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 2.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 2.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7818 2.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2741 2.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 2.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 3.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -1.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -1.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -2.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL534044 > 535115 > CHEMBL534044 > 535115 > > 4508 > 14767987 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401352 -OEChem-10291521012D 49 55 0 1 0 0 0 0 0999 V2000 -6.2044 -7.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 -8.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 -9.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -8.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -8.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -8.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -7.6725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -7.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -6.5193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9648 -5.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -6.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 -7.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 49 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 35 1 0 0 0 0 31 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 19 38 1 0 0 0 0 38 45 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 15 46 1 0 0 0 0 46 47 1 0 0 0 0 7 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > CHEMBL401352 > 417886 > CHEMBL401352 > 417886 > > 2037 > 14759723 > Solubility > 213800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL434063 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 3.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 2.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 3.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 4.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7979 4.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7979 4.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2992 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8017 2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2992 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3044 1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8121 2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3044 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2993 5.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8018 4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3044 3.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3045 3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8070 4.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 5.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2993 5.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 5.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 5.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 5.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 32 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 9 31 2 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL434063 > 244653 > CHEMBL434063 > 244653 > > 2399 > 14759728 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL218006 -OEChem-10291521012D 22 23 0 1 0 0 0 0 0999 V2000 2.3367 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6769 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2203 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.9650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.9674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 3.3315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -1.3702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL218006 > 366421 > CHEMBL218006 > 366421 > > 4892 > 14759730 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL386253 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL386253 > 363073 > CHEMBL386253 > 363073 > > 1976 > 14759733 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177603 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 2.5830 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 1.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 3.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 -2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -4.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -3.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 26 30 1 0 0 0 0 M END > CHEMBL2177603 > 1438389 > CHEMBL2177603 > 1438389 > > 4578 > 14759735 > Solubility > 223900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325424 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -3.4700 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 3.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 4.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 4.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 5.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 5.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL325424 > 192574 > CHEMBL325424 > 192574 > ALEPLASININ > 5010 > 14760881 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1770733 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL1770733 > 1143037 > CHEMBL1770733 > 1143037 > > 3207 > 14760885 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762541 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 5.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4922 5.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 7.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 7.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 6.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 5.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 21 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 2 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1762541 > 1139835 > CHEMBL1762541 > 1139835 > > 4339 > 14760888 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL399779 -OEChem-10291521012D 47 53 0 1 0 0 0 0 0999 V2000 1.2205 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6788 -1.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 -4.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -4.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -5.1531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -6.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -6.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -5.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -4.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -7.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -7.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -7.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -8.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -9.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -8.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 37 1 0 0 0 0 33 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 21 40 1 0 0 0 0 40 47 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > CHEMBL399779 > 417871 > CHEMBL399779 > 417871 > > 2054 > 14768005 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL178737 -OEChem-10291521012D 37 43 0 0 0 0 0 0 0999 V2000 8.4869 -1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5913 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5048 -0.3843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2305 -0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3413 0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5246 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6064 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 -0.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -0.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 0.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 3.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 3.8899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 3.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 4.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7652 2.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2258 3.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 3.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7632 2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3027 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9607 0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 36 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 31 37 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL178737 > 300825 > CHEMBL178737 > 300825 > > 4745 > 14768008 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL453222 -OEChem-10291521012D 23 24 0 0 0 0 0 0 0999 V2000 -7.5061 1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5562 1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8105 1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8606 1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 23 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 18 23 1 0 0 0 0 M END > CHEMBL453222 > 448308 > CHEMBL453222 > 448308 > > 1184 > 14769585 > Solubility > 19100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256575 -OEChem-10291521012D 38 43 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -5.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -5.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -4.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 30 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 13 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL256575 > 424654 > CHEMBL256575 > 424654 > > 3684 > 14759544 > Solubility > 109600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249771 -OEChem-10291521012D 46 52 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -8.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -8.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -8.7581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 -8.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -9.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -10.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 -10.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -9.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 13 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 44 1 0 0 0 0 40 41 1 0 0 0 0 41 46 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > CHEMBL249771 > 417903 > CHEMBL249771 > 417903 > > 2740 > 14759551 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1369237 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 6.2858 0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 3.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2804 3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7856 3.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 2.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1369237 > 793121 > CHEMBL1369237 > 793121 > > 3786 > 14759582 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL216053 -OEChem-10291521012D 42 45 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0577 -0.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 35 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END > CHEMBL216053 > 363079 > CHEMBL216053 > 363079 > > 2049 > 14759587 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1743245 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 7.9228 -3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 -4.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -5.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 -6.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -6.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 -5.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -3.8392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -3.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -3.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 25 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL1743245 > 1122092 > CHEMBL1743245 > 1122092 > > 1347 > 14768708 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL33899 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 1.7291 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 6.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 7.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 8.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 8.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL33899 > 52511 > CHEMBL33899 > 52511 > > 4718 > 14768713 > Solubility > 3300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086661 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -8.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -9.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 -8.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -9.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -10.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 5 16 1 0 0 0 0 16 33 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 19 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2086661 > 1364316 > CHEMBL2086661 > 1364316 > > 5186 > 14768714 > Solubility > 3300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL485602 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 10.3893 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9180 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 29 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL485602 > 514749 > CHEMBL485602 > 514749 > > 1087 > 14770523 > Solubility > 56200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031461 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -3.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9075 -5.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 -6.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -6.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2856 -5.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 33 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2031461 > 1343526 > CHEMBL2031461 > 1343526 > > 3407 > 14770525 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL115523 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL115523 > 192729 > CHEMBL115523 > 192729 > N-PHENYLBENZAMIDE > 493 > 14770605 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL253969 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -1.5832 -0.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 2.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 2.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 3.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 4.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9446 6.0985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8579 6.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7580 7.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 7.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 6.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -2.5317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -3.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -3.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -3.9519 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL253969 > 424611 > CHEMBL253969 > 424611 > > 2046 > 14770612 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2206788 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -3.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -4.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -5.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -5.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 -4.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -3.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -2.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -3.6251 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.2890 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -2.2129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 7.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2206788 > 1446426 > CHEMBL2206788 > 1446426 > > 4498 > 14770617 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249966 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 8.0842 3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5838 1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 3.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 1.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 0.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3869 -1.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 -0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0984 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 -1.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5019 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 0.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9131 0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4896 0.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 3 0 0 0 0 M END > CHEMBL249966 > 417203 > CHEMBL249966 > 417203 > > 4363 > 14760988 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL363462 -OEChem-10291521012D 45 49 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -6.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -7.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -8.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -8.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -9.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -9.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -8.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 M END > CHEMBL363462 > 309939 > CHEMBL363462 > 309939 > > 820 > 14759748 > Solubility > 239900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -1.6856 -0.3983 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7278 -0.6857 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4979 -1.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.0077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 22 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 21 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL452 > 2465 > CHEMBL452 > 2465 > CLONAZEPAM > 755 > 14759749 > Solubility > 239900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL266094 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL266094 > 2461 > CHEMBL266094 > 2461 > 9-BENZYL-9H-ADENINE > 531 > 14759754 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1481633 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 2.6033 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1481633 > 905517 > CHEMBL1481633 > 905517 > > 994 > 14759756 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL443809 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 2.4638 3.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL443809 > 193842 > CHEMBL443809 > 193842 > > 492 > 14759763 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824609 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.5900 -2.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -1.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 -1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 0.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 2.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8236 3.4669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4130 3.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 4.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1824609 > 1174712 > CHEMBL1824609 > 1174712 > > 3062 > 14760903 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1328239 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 3.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 4.5039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > CHEMBL1328239 > 752123 > CHEMBL1328239 > 752123 > > 3827 > 14759461 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL447571 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -2.0877 5.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL447571 > 494743 > CHEMBL447571 > 494743 > > 453 > 14759468 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2147316 -OEChem-10291521012D 34 36 0 0 0 0 0 0 0999 V2000 1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 -0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 -1.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 -2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 0.6232 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.6229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 2.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 3.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 3.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 4.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7178 5.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5891 4.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4529 5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3212 4.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1849 5.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0532 4.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5571 3.7733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 5.5098 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.9215 4.1455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5966 3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 3.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 34 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 25 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2147316 > 1420815 > CHEMBL2147316 > 1420815 > > 5583 > 14759470 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2145265 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 -3.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2793 -3.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5793 -2.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL2145265 > 1417216 > CHEMBL2145265 > 1417216 > > 194 > 14768031 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL217903 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 -3.3813 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -2.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5039 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL217903 > 367343 > CHEMBL217903 > 367343 > > 1102 > 14768032 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1732984 -OEChem-10291521012D 24 26 0 1 0 0 0 0 0999 V2000 5.1985 1.7541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 2.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 3.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 3.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.7604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 5.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1732984 > 1113715 > CHEMBL1732984 > 1113715 > > 1359 > 14768033 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515001 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 7.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL515001 > 490327 > CHEMBL515001 > 490327 > > 3229 > 14759559 > Solubility > 117500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL317629 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 18 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL317629 > 164062 > CHEMBL317629 > 164062 > > 538 > 14759562 > Solubility > 120200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1550278 -OEChem-10291521012D 19 21 0 1 0 0 0 0 0999 V2000 0.8717 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -3.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -4.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -5.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1550278 > 974162 > CHEMBL1550278 > 974162 > > 991 > 14759569 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1707308 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 3.5756 6.8188 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 5.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 5.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 4.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 3.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 4.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 2.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1707308 > 1088039 > CHEMBL1707308 > 1088039 > > 1091 > 14759579 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL180334 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL180334 > 305171 > CHEMBL180334 > 305171 > > 621 > 14759581 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1089168 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 2.9704 8.8266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 8.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 8.8989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 7.4142 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 7.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 7.6964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 6.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 6.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 5.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 6.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9280 6.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 7.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5132 7.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9225 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 5.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3313 5.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 7 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1089168 > 621836 > CHEMBL1089168 > 621836 > > 4827 > 14768716 > Solubility > 3400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL194102 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 2.9822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 3.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8076 3.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 2.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 5.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 7.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 8.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 9.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 9.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 7.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 34 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 7 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL194102 > 323810 > CHEMBL194102 > 323810 > > 785 > 14768730 > Solubility > 3600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL69023 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 0.8761 7.5177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 6.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 6.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 6.5221 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 5.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 5.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 5.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -3.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -5.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL69023 > 112487 > CHEMBL69023 > 112487 > > 728 > 14768739 > Solubility > 3900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL430854 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -3.4885 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL430854 > 164103 > CHEMBL430854 > 164103 > > 307 > 14770554 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL322640 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 -3.4680 9.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 8.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 9.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 7.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 7.0090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8721 7.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 5.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL322640 > 163851 > CHEMBL322640 > 163851 > > 1143 > 14770555 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL184271 -OEChem-10291521012D 44 49 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -6.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -7.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 -8.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -6.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -8.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -9.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -9.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7606 -9.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 -8.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -4.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > CHEMBL184271 > 309940 > CHEMBL184271 > 309940 > > 827 > 14770563 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809062 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 -2.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 34 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1809062 > 1166763 > CHEMBL1809062 > 1166763 > > 4528 > 14770565 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL960 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -3.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -4.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -4.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -5.5526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -4.3820 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -5.7781 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > CHEMBL960 > 93895 > CHEMBL960 > 93895 > LEFLUNOMIDE > 263 > 14770571 > Solubility > 67600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL235191 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -2.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -0.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL235191 > 399340 > CHEMBL235191 > 399340 > TACEDINALINE > 1246 > 14761000 > Solubility > 631000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL181913 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -3.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 -5.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 -4.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL181913 > 305031 > CHEMBL181913 > 305031 > > 888 > 14761004 > Solubility > 645700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940310 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 11.6533 -5.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0045 -4.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9909 -4.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3692 -4.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7166 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7381 -3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3767 -4.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4568 -1.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 36 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 16 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1940310 > 1275163 > CHEMBL1940310 > 1275163 > > 4690 > 14761007 > Solubility > 645700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1081917 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 2.6025 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0051 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.5995 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 3.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4787 4.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 5.9949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 4.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 3.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 2.9975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -1.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 -1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -2.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -1.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL1081917 > 611480 > CHEMBL1081917 > 611480 > > 5219 > 14761050 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL565755 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL565755 > 575687 > CHEMBL565755 > 575687 > > 346 > 14761056 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1784350 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 2.6248 -2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -3.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -4.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 -4.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -3.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -2.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 5.0854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1554 5.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 5.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 4.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8459 3.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 4.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 5.8502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 6.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 5.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 6.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > CHEMBL1784350 > 1151026 > CHEMBL1784350 > 1151026 > > 4580 > 14761059 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951575 -OEChem-10291521012D 40 43 0 0 0 0 0 0 0999 V2000 -4.3345 2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.0050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -4.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -5.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -2.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 5.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 4.0078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 7.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 7.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 7.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 40 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 11 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 33 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > CHEMBL1951575 > 1280563 > CHEMBL1951575 > 1280563 > VIDUPIPRANT > 5502 > 14761060 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1934415 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.5804 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0360 -3.1194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -3.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -3.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 -2.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -3.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -3.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -4.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 18 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL1934415 > 1271883 > CHEMBL1934415 > 1271883 > > 5433 > 14761063 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL528154 -OEChem-10291521012D 11 12 0 0 0 0 0 0 0999 V2000 4.3408 -0.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > CHEMBL528154 > 584058 > CHEMBL528154 > 584058 > > 82 > 14761066 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1513 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 4.5080 -3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 1.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 2.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 3.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 4.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 4.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 3.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 5.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 5.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 6.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 7.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 7.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 6.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 5.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 4.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3649 4.6977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 5.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 6.2815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 32 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1513 > 421066 > CHEMBL1513 > 421066 > IRBESARTAN > 2271 > 14761068 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1524797 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 3.8122 1.2282 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.3608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 0.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1524797 > 948681 > CHEMBL1524797 > 948681 > > 3804 > 14761123 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL580 -OEChem-10291521012D 21 23 0 1 0 0 0 0 0999 V2000 4.6973 1.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.4039 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5069 0.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -2.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -1.0077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -0.6857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 1.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 1.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > CHEMBL580 > 16959 > CHEMBL580 > 16959 > LORAZEPAM > 848 > 14759663 > Solubility > 177800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325997 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2325997 > 1520181 > CHEMBL2325997 > 1520181 > > 4420 > 14759671 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796281 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 7.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 7.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 8.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 9.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 9.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 9.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > CHEMBL1796281 > 1159329 > CHEMBL1796281 > 1159329 > > 3820 > 14768781 > Solubility > 4700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2087086 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -3.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -2.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -3.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -4.4327 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7662 -3.2545 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -4.6516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2087086 > 1364745 > CHEMBL2087086 > 1364745 > > 5404 > 14768784 > Solubility > 4800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL195204 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 -3.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3829 -3.8627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8776 -4.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 -4.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 22 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > CHEMBL195204 > 327628 > CHEMBL195204 > 327628 > > 1224 > 14768791 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL232829 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL232829 > 394033 > CHEMBL232829 > 394033 > > 1994 > 14769304 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256725 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 4.3568 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL256725 > 425580 > CHEMBL256725 > 425580 > > 3553 > 14769305 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL444884 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 3.0070 0.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL444884 > 346204 > CHEMBL444884 > 346204 > > 268 > 14769306 > Solubility > 5500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1096435 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 5.1881 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -1.9804 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -2.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -1.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2948 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1175 3.4967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 2.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 4.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1096435 > 625434 > CHEMBL1096435 > 625434 > Ro-281675 > 2962 > 14769308 > Solubility > 5500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270569 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 5.2020 5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 5.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL1270569 > 709813 > CHEMBL1270569 > 709813 > > 4065 > 14769322 > Solubility > 5900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1977402 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 0.5421 -5.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -4.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -3.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -2.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -1.9305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -3.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 -4.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -5.3814 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.7228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5326 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -1.4307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 16 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1977402 > 1298693 > CHEMBL1977402 > 1298693 > > 5624 > 14759472 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384684 -OEChem-10291521012D 22 23 0 1 0 0 0 0 0999 V2000 2.3367 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6769 1.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2203 0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.9650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 2.9674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 3.3315 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 -1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -1.3702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL384684 > 366420 > CHEMBL384684 > 366420 > > 4891 > 14759474 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249982 -OEChem-10291521012D 44 50 0 0 0 0 0 0 0999 V2000 -3.0023 1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -6.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -7.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -8.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -8.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -8.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > CHEMBL249982 > 417910 > CHEMBL249982 > 417910 > > 2331 > 14759493 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL213007 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -4.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -4.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -5.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL213007 > 359169 > CHEMBL213007 > 359169 > > 1253 > 14768059 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023492 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -3.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -3.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9199 -3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -2.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 -3.5560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7676 -2.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7473 -1.8683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2416 -2.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2350 -2.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5632 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -2.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 7 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2023492 > 1338871 > CHEMBL2023492 > 1338871 > > 3995 > 14768066 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079773 -OEChem-10291521012D 34 39 0 0 0 0 0 0 0999 V2000 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 4.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9189 3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 4.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 5.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 4.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 3.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 3.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 12 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1079773 > 612211 > CHEMBL1079773 > 612211 > > 3076 > 14768760 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1299619 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -2.5995 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1299619 > 723503 > CHEMBL1299619 > 723503 > > 1033 > 14770516 > Solubility > 55000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951908 -OEChem-10291521012D 45 48 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 4.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 3.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 5.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 4.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 10 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 7 31 1 0 0 0 0 31 32 1 0 0 0 0 3 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 M END > CHEMBL1951908 > 1280899 > CHEMBL1951908 > 1280899 > > 2763 > 14770521 > Solubility > 56200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL199147 -OEChem-10291521012D 39 42 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 6.5014 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 M END > CHEMBL199147 > 330664 > CHEMBL199147 > 330664 > > 1176 > 14770576 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2094541 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 0.9951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 4.0053 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 3.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 3.0088 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 M END > CHEMBL2094541 > 1368995 > CHEMBL2094541 > 1368995 > > 3139 > 14770580 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1538691 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6345 3.5231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 4.7827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 4.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 3.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 3.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 3.2402 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > CHEMBL1538691 > 962575 > CHEMBL1538691 > 962575 > > 3712 > 14770589 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL14762 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 -4.0988 -2.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4668 -1.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 27 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL14762 > 14221 > CHEMBL14762 > 14221 > SELICICLIB > 2998 > 14770599 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1054 -OEChem-10291521012D 20 21 0 1 0 0 0 0 0999 V2000 -1.7350 2.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 0.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 2.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 2.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 -0.0082 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1054 > 134100 > CHEMBL1054 > 134100 > TRICHLORMETHIAZIDE > 1805 > 14761016 > Solubility > 691800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1498995 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 3.0068 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 -0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1498995 > 922879 > CHEMBL1498995 > 922879 > > 1140 > 14761024 > Solubility > 724400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2334590 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > CHEMBL2334590 > 1524241 > CHEMBL2334590 > 1524241 > > 1374 > 14761031 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL131065 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL131065 > 217425 > CHEMBL131065 > 217425 > > 740 > 14761033 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1587688 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 1.7340 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5037 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > CHEMBL1587688 > 1011572 > CHEMBL1587688 > 1011572 > > 1358 > 14761036 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951904 -OEChem-10291521012D 44 48 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 6.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9372 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0742 6.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 6.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL1951904 > 1280895 > CHEMBL1951904 > 1280895 > > 1966 > 14761070 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL244213 -OEChem-10291521012D 18 19 0 1 0 0 0 0 0999 V2000 2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 3.5015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL244213 > 391569 > CHEMBL244213 > 391569 > > 431 > 14761078 > Solubility > 933300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL172066 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL172066 > 290282 > CHEMBL172066 > 290282 > > 201 > 14761080 > Solubility > 955000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214940 -OEChem-10291521012D 42 46 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL214940 > 363068 > CHEMBL214940 > 363068 > > 2018 > 14761086 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL130873 -OEChem-10291521012D 43 47 0 0 0 0 0 0 0999 V2000 5.0123 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -4.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 -1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 -3.2654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -4.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4137 -2.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 -3.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 -4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 -3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8389 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8557 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5495 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > CHEMBL130873 > 216535 > CHEMBL130873 > 216535 > > 335 > 14759609 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL67 -OEChem-10291521012D 23 24 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 4.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 5.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 5.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 20 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL67 > 5295 > CHEMBL67 > 5295 > COMBRETASTATIN A4 > 148 > 14759612 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1478592 -OEChem-10291521012D 20 22 0 0 0 0 0 0 0999 V2000 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 2.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 1.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1478592 > 902476 > CHEMBL1478592 > 902476 > > 4991 > 14769614 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL217899 -OEChem-10291521012D 24 28 0 0 0 0 0 0 0999 V2000 1.5887 1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 1.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1293 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -2.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 2.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 0.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 0.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 -0.3975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 2.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 3.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 2.6651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 16 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL217899 > 365916 > CHEMBL217899 > 365916 > TOFIMILAST > 3428 > 14769618 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809207 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 1.6026 -6.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -6.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -5.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -4.7078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -4.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 -3.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -2.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.7305 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -3.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -3.4267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -2.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -3.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 -2.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 27 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL1809207 > 1166910 > CHEMBL1809207 > 1166910 > > 4928 > 14769623 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL461431 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8657 -3.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -1.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL461431 > 470916 > CHEMBL461431 > 470916 > > 319 > 14769334 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2335132 -OEChem-10291521012D 20 23 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 3.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 4.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 3.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL2335132 > 1524788 > CHEMBL2335132 > 1524788 > > 1757 > 14769335 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824363 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 10.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 10.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 10.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 9.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 M END > CHEMBL1824363 > 1174463 > CHEMBL1824363 > 1174463 > > 1273 > 14769346 > Solubility > 6600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401193 -OEChem-10291521012D 42 47 0 0 0 0 0 0 0999 V2000 0.6982 -8.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -8.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -8.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -6.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -6.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -5.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -5.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -3.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 14 33 1 0 0 0 0 33 40 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 10 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL401193 > 417876 > CHEMBL401193 > 417876 > > 2064 > 14759524 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2058533 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -1.5064 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -3.9718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -2.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2058533 > 1354295 > CHEMBL2058533 > 1354295 > > 5834 > 14769442 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382590 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5459 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5561 -4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6892 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -4.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL382590 > 341698 > CHEMBL382590 > 341698 > ANILINOQUINAZOLINE1 > 220 > 14769444 > Solubility > 10000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL327027 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -2.8612 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 0.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 0.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL327027 > 196713 > CHEMBL327027 > 196713 > > 241 > 14759624 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515515 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 12.8688 -0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8891 -1.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5731 -2.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 -0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL515515 > 513725 > CHEMBL515515 > 513725 > > 1131 > 14759630 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1076330 -OEChem-10291521012D 22 25 0 0 0 0 0 0 0999 V2000 4.5611 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 1.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -3.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1076330 > 612129 > CHEMBL1076330 > 612129 > > 2003 > 14759641 > Solubility > 162200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1643199 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 7.8234 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9518 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 6.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 7.0201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 5.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 4.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 4.0226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 -0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -0.5358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5365 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5268 -1.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4074 -0.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1643199 > 1057751 > CHEMBL1643199 > 1057751 > > 5347 > 14759643 > Solubility > 166000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1443334 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 3.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 4.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 4.5094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1443334 > 867218 > CHEMBL1443334 > 867218 > > 1128 > 14759644 > Solubility > 166000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023475 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 0.3370 -8.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 -8.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -7.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -6.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -5.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7425 -4.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -3.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -3.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -3.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -6.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 -7.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 25 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > CHEMBL2023475 > 1338854 > CHEMBL2023475 > 1338854 > > 3862 > 14769592 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1230122 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8763 2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 -0.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 1.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -4.5052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -1.5025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1230122 > 692472 > CHEMBL1230122 > 692472 > > 3429 > 14769597 > Solubility > 20400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325707 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 -4.4751 -3.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4892 -3.5491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1339 -4.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -4.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -3.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -5.2179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -4.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -5.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL2325707 > 1519888 > CHEMBL2325707 > 1519888 > > 5171 > 14769603 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1088751 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 2.5833 6.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 6.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 5.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 4.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 4.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -5.5051 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.5026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > CHEMBL1088751 > 619399 > CHEMBL1088751 > 619399 > > 5418 > 14769604 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1097828 -OEChem-10291521012D 27 31 0 1 0 0 0 0 0999 V2000 -2.9745 4.5364 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 3.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8143 1.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 -1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -1.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 4.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1097828 > 628809 > CHEMBL1097828 > 628809 > > 4717 > 14769608 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL574415 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 6.0667 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -3.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 21 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL574415 > 573082 > CHEMBL574415 > 573082 > > 4219 > 14769355 > Solubility > 6800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086681 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -8.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -6.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -5.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -6.8506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -5.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -5.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2086681 > 1364336 > CHEMBL2086681 > 1364336 > > 5386 > 14769356 > Solubility > 6900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1456842 -OEChem-10291521012D 21 24 0 0 0 0 0 0 0999 V2000 0.6231 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1456842 > 880726 > CHEMBL1456842 > 880726 > > 633 > 14769357 > Solubility > 6900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1614705 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 -0.8660 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -2.5431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -2.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -3.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -4.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -5.7722 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -5.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -4.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -4.3706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 -1.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -0.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL1614705 > 1037716 > CHEMBL1614705 > 1037716 > > 4945 > 14769375 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL467399 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 0.7547 -6.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -6.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -5.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -5.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -4.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -3.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL467399 > 495617 > CHEMBL467399 > 495617 > > 4243 > 14759527 > Solubility > 102300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036747 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 1.3909 -9.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -9.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -8.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -7.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -6.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -6.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -6.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -7.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -5.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -4.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -10.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -9.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -10.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -11.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -11.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -11.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2036747 > 1346284 > CHEMBL2036747 > 1346284 > > 3327 > 14759530 > Solubility > 104700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL468970 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 -0.8753 -0.4997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -3.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -4.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -4.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 36 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 20 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > CHEMBL468970 > 495245 > CHEMBL468970 > 495245 > > 3951 > 14770395 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1672434 -OEChem-10291521012D 22 23 0 1 0 0 0 0 0999 V2000 0.8128 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2246 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8979 -0.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 3.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -0.4124 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 0.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5878 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 0.6560 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 -1.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -2.3182 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1672434 > 1069789 > CHEMBL1672434 > 1069789 > > 5642 > 14770400 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL573735 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 6.0667 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 -0.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL573735 > 572902 > CHEMBL573735 > 572902 > > 4315 > 14770401 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL218712 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 -3.3813 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -2.3507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -1.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5039 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 1.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL218712 > 367335 > CHEMBL218712 > 367335 > > 911 > 14769475 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164649 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 3.6338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 5.3614 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 3.9938 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1164649 > 644819 > CHEMBL1164649 > 644819 > > 2709 > 14769482 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1688539 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -0.8583 -3.5128 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -1.5089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1688539 > 1076157 > CHEMBL1688539 > 1076157 > > 1005 > 14769379 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762548 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 5.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 9 29 1 0 0 0 0 4 30 1 0 0 0 0 30 37 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1762548 > 1139842 > CHEMBL1762548 > 1139842 > > 4516 > 14770409 > Solubility > 32400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940269 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -6.6235 -1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -2.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -2.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -3.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -2.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 -3.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 29 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 14 30 2 0 0 0 0 30 31 1 0 0 0 0 6 32 2 0 0 0 0 M END > CHEMBL1940269 > 1275122 > CHEMBL1940269 > 1275122 > > 3606 > 14770410 > Solubility > 32400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL373339 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 7.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 8.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 9.2048 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 8.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL373339 > 323983 > CHEMBL373339 > 323983 > > 1260 > 14770413 > Solubility > 33900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1098973 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6345 3.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 4.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 3.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 4.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 5.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 5.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 -0.1485 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 1.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 1.8093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 7 26 2 0 0 0 0 M END > CHEMBL1098973 > 626448 > CHEMBL1098973 > 626448 > > 1094 > 14770421 > Solubility > 34700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL231835 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -4.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -5.9115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -4.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -2.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL231835 > 394058 > CHEMBL231835 > 394058 > > 2761 > 14770426 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL250132 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 37 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 36 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 25 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > CHEMBL250132 > 413936 > CHEMBL250132 > 413936 > > 2863 > 14769496 > Solubility > 12600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030442 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -2.5971 -2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -3.0118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 -2.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -3.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -3.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 -4.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -4.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -4.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2030442 > 1342496 > CHEMBL2030442 > 1342496 > > 3906 > 14769499 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1560828 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 3.4269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 4.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 5.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -2.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > CHEMBL1560828 > 984712 > CHEMBL1560828 > 984712 > > 3389 > 14770437 > Solubility > 37200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL487274 -OEChem-10291521012D 15 17 0 0 0 0 0 0 0999 V2000 2.6037 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL487274 > 448138 > CHEMBL487274 > 448138 > > 552 > 14770458 > Solubility > 41700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL404405 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 7.3448 2.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 2.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 3.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 3.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 4.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0592 4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 4.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 3.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 33 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 32 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL404405 > 437560 > CHEMBL404405 > 437560 > > 3273 > 14769519 > Solubility > 13800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL184052 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -4.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -6.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -7.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -7.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -7.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -6.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9599 -7.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 -7.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6950 -7.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -8.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8274 -9.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -8.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 35 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 33 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL184052 > 309938 > CHEMBL184052 > 309938 > > 650 > 14769528 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824371 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 8.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 8.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 9.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 10.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 10.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 11.5658 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 10.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 6 34 1 0 0 0 0 M END > CHEMBL1824371 > 1174471 > CHEMBL1824371 > 1174471 > > 2849 > 14769537 > Solubility > 14800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762534 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 4.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 5.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 4.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 4.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 7.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 8.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 8.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 8.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 9.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 9.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 9.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 7.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 8.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 9.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 8.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 3.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > CHEMBL1762534 > 1139828 > CHEMBL1762534 > 1139828 > > 4424 > 14769545 > Solubility > 15500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835906 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 6.9076 -3.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 -1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 -0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -4.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -3.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1835906 > 1179965 > CHEMBL1835906 > 1179965 > > 5103 > 14769550 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL396724 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -4.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -5.9115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -4.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -2.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL396724 > 394060 > CHEMBL396724 > 394060 > > 3078 > 14769556 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233033 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 0.8921 5.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 4.5175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 4.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 4.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL233033 > 394036 > CHEMBL233033 > 394036 > > 2062 > 14769558 > Solubility > 16200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086686 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -4.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2086686 > 1364341 > CHEMBL2086686 > 1364341 > > 5324 > 14769407 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030436 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 -3.4847 1.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 0.9847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -3.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 -4.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -5.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2030436 > 1342490 > CHEMBL2030436 > 1342490 > > 3750 > 14769426 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1372620 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 3.4707 5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1372620 > 796504 > CHEMBL1372620 > 796504 > > 1066 > 14769430 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036596 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 -2.6010 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2132 -1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8088 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 -2.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -3.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 -4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 34 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 32 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2036596 > 1346132 > CHEMBL2036596 > 1346132 > > 3374 > 14768613 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL192625 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL192625 > 321151 > CHEMBL192625 > 321151 > > 786 > 14768616 > Solubility > 2100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1528704 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 -3.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -4.6845 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 -4.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0794 -3.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 -2.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 -1.2904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1528704 > 952588 > CHEMBL1528704 > 952588 > > 525 > 14768639 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL85752 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -2.6932 -4.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -2.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 4.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL85752 > 138106 > CHEMBL85752 > 138106 > > 1870 > 14768641 > Solubility > 2300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL87388 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.0873 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -4.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -3.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -3.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -1.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -2.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL87388 > 138822 > CHEMBL87388 > 138822 > > 1520 > 14769570 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1499127 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 3.6181 -6.3377 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -5.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -5.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -5.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -4.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -4.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -3.6597 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -4.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -2.9154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -3.2045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -2.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.5914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1499127 > 923011 > CHEMBL1499127 > 923011 > > 1802 > 14769572 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL526098 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 7.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 8.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 9.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 8.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 7.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 10.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 11.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 3 0 0 0 0 6 25 1 0 0 0 0 M END > CHEMBL526098 > 501975 > CHEMBL526098 > 501975 > > 3807 > 14769573 > Solubility > 17400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL117922 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 1.5971 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 3.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 3.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 30 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL117922 > 193805 > CHEMBL117922 > 193805 > > 206 > 14769432 > Solubility > 9500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1179325 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 7.8175 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 0.9829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -2.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1179325 > 653275 > CHEMBL1179325 > 653275 > > 806 > 14769433 > Solubility > 9500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1372855 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -1.2331 5.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 7.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 7.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 7.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 7.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 8.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 9.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 8.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 5.5479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 4.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 4.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1372855 > 796739 > CHEMBL1372855 > 796739 > > 3095 > 14768506 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1503091 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 -5.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -4.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1503091 > 926975 > CHEMBL1503091 > 926975 > > 1268 > 14768508 > Solubility > 1200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2316589 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 6.9400 4.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 5.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 4.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 6.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 6.9899 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3463 6.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 6.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 5.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 3.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 7.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 8.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 9.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 9.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 9.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 10.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 9.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 10.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 11.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 11.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 11.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2316589 > 1515677 > CHEMBL2316589 > 1515677 > > 684 > 14768509 > Solubility > 1200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL491758 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL491758 > 460704 > CHEMBL491758 > 460704 > > 1613 > 14768516 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809224 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1809224 > 1166927 > CHEMBL1809224 > 1166927 > > 4762 > 14768518 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL398894 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -5.1751 2.0309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 1.5228 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 0.6615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 2.3841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4525 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL398894 > 413855 > CHEMBL398894 > 413855 > > 4932 > 14770497 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL514201 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -1.9636 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 -0.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2477 -1.2669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 1.0001 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3411 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0673 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8001 -0.5203 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9414 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 1.5037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2558 2.2676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 18 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 24 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 M END > CHEMBL514201 > 497877 > CHEMBL514201 > 497877 > TALMAPIMOD > 3344 > 14770504 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256783 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -0.0734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 31 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 31 1 0 0 0 0 13 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL256783 > 424659 > CHEMBL256783 > 424659 > > 3704 > 14768669 > Solubility > 2600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1388876 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 2.0970 0.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8040 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9430 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1388876 > 812760 > CHEMBL1388876 > 812760 > > 2901 > 14768682 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL496942 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.5985 2.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9390 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6710 1.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7985 2.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -4.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 -4.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL496942 > 493539 > CHEMBL496942 > 493539 > > 3336 > 14768690 > Solubility > 3000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1738764 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 0.0015 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 3.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 5.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 5.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 4.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 5.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 5.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 4.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 13 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 1 0 0 0 0 4 28 1 0 0 0 0 28 35 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1738764 > 1117811 > CHEMBL1738764 > 1117811 > > 4118 > 14768525 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1547746 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 21 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1547746 > 971630 > CHEMBL1547746 > 971630 > > 94 > 14768538 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL90846 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 2.7976 -0.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL90846 > 143770 > CHEMBL90846 > 143770 > > 408 > 14760912 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031221 -OEChem-10291521012D 40 45 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -5.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -6.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8310 -6.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 -5.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5661 -6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 -7.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 -7.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 -7.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 39 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL2031221 > 1343283 > CHEMBL2031221 > 1343283 > > 489 > 14760917 > Solubility > 426600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086668 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 10.0243 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 10.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 10.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 11.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 12 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 M END > CHEMBL2086668 > 1364323 > CHEMBL2086668 > 1364323 > > 5346 > 14768799 > Solubility > 5000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL81642 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 5.0122 0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 2.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 3.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 3.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 3.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 2.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 4.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 4.2696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9893 5.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4138 3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1788 4.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4824 5.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 5.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1364 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8328 3.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8525 3.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL81642 > 129507 > CHEMBL81642 > 129507 > > 214 > 14768803 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809049 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8890 1.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5742 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5912 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8669 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5371 0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1746 2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1809049 > 1166750 > CHEMBL1809049 > 1166750 > > 4688 > 14768566 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL459236 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -1.4986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -5.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -6.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -6.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -4.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -4.3326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -5.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 30 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 10 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL459236 > 465608 > CHEMBL459236 > 465608 > > 299 > 14768573 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030799 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 10.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 11.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 11.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 12.3433 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 10.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 8.8733 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 M END > CHEMBL2030799 > 1342857 > CHEMBL2030799 > 1342857 > > 4058 > 14760939 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835904 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -6.9326 -3.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 -4.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -5.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1835904 > 1179963 > CHEMBL1835904 > 1179963 > > 5051 > 14760942 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1643542 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 0.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 1.8143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1643542 > 1058127 > CHEMBL1643542 > 1058127 > > 167 > 14760943 > Solubility > 467700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL176410 -OEChem-10291521012D 11 11 0 0 0 0 0 0 0999 V2000 2.5995 1.4976 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL176410 > 292770 > CHEMBL176410 > 292770 > > 764 > 14760960 > Solubility > 501200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086679 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -6.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -8.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -6.0028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2086679 > 1364334 > CHEMBL2086679 > 1364334 > > 5370 > 14768807 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1449836 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 2.5988 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 2.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 2.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -0.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1993 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1449836 > 873720 > CHEMBL1449836 > 873720 > > 3110 > 14768815 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086690 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 2.9514 -4.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 -4.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -5.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -4.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -4.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -3.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -3.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0804 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 4.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 5.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 6.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 8.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 6.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 6.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 5.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 2.0075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 17 32 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 20 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2086690 > 1364345 > CHEMBL2086690 > 1364345 > > 5333 > 14768822 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL381721 -OEChem-10291521012D 40 44 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 2.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 11 23 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 40 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL381721 > 338086 > CHEMBL381721 > 338086 > > 1090 > 14768580 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1223244 -OEChem-10291521012D 24 27 0 1 0 0 0 0 0999 V2000 -4.3390 2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 3.0018 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 -3.4707 4.0018 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6069 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 M CHG 2 2 1 3 -1 M END > CHEMBL1223244 > 689688 > CHEMBL1223244 > 689688 > > 3717 > 14768595 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796282 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -4.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -5.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 -6.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 -7.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -7.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -8.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 -7.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -6.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1796282 > 1159330 > CHEMBL1796282 > 1159330 > > 3826 > 14768599 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL130008 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL130008 > 217932 > CHEMBL130008 > 217932 > > 989 > 14760969 > Solubility > 524800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778354 -OEChem-10291521012D 37 39 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 4.9862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 25 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL1778354 > 1146816 > CHEMBL1778354 > 1146816 > > 2494 > 14762160 > Solubility > 1258900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL65877 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 6.0701 4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 4.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1975 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 5.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 4.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 4.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -7.0085 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -5.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -4.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 33 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL65877 > 100727 > CHEMBL65877 > 100727 > > 1092 > 14762166 > Solubility > 1318300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1221922 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -2.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -3.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -3.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1221922 > 688353 > CHEMBL1221922 > 688353 > > 3783 > 14762167 > Solubility > 1318300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL380005 -OEChem-10291521012D 43 46 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 4.4971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 4.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 5.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 3.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 4.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 M END > CHEMBL380005 > 351182 > CHEMBL380005 > 351182 > > 2065 > 14760821 > Solubility > 281800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL16223 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL16223 > 16328 > CHEMBL16223 > 16328 > > 3096 > 14770322 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL209522 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 0.7747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 2.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 0.9427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -0.0400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL209522 > 355925 > CHEMBL209522 > 355925 > > 4177 > 14768605 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2144380 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.3425 -3.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -1.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 -2.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 3.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 2.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 25 2 0 0 0 0 M END > CHEMBL2144380 > 1416331 > CHEMBL2144380 > 1416331 > > 3417 > 14768606 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2181753 -OEChem-10291521012D 36 38 0 0 0 0 0 0 0999 V2000 0.8734 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -2.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -1.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -2.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -3.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -2.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -3.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -0.3701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 1.3649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 2.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7986 0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8045 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 1.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 3 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2181753 > 1442581 > CHEMBL2181753 > 1442581 > > 5783 > 14762181 > Solubility > 1380400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030807 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 10.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 10.6106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 11.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 11.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 8.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 M END > CHEMBL2030807 > 1342865 > CHEMBL2030807 > 1342865 > > 3843 > 14762195 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1619466 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 4.4969 -0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -0.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 1.7672 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1619466 > 1042417 > CHEMBL1619466 > 1042417 > > 1905 > 14770341 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL488256 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 3.4739 7.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 6.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 6.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -3.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 8 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL488256 > 453026 > CHEMBL488256 > 453026 > > 3618 > 14770355 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178371 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 2.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7196 3.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9215 4.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 5.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 2.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 4.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7985 5.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6535 4.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2178371 > 1439165 > CHEMBL2178371 > 1439165 > > 5032 > 14759684 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1399574 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -8.6684 1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8031 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9363 1.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 26 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 7 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1399574 > 823458 > CHEMBL1399574 > 823458 > > 5904 > 14759687 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030446 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -3.1384 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 0.9848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4887 0.8165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 0.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.0153 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -3.5039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -2.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 -4.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2030446 > 1342501 > CHEMBL2030446 > 1342501 > > 3945 > 14759688 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1738748 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -6.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -7.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -5.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -5.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5544 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 -3.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 -4.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 -5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 15 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1738748 > 1117795 > CHEMBL1738748 > 1117795 > > 4296 > 14760837 > Solubility > 302000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030963 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 10.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 10.6106 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 11.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 11.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 10.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 8.8800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 34 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 7 34 1 0 0 0 0 M END > CHEMBL2030963 > 1343023 > CHEMBL2030963 > 1343023 > > 4029 > 14762196 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163360 -OEChem-10291521012D 31 35 0 1 0 0 0 0 0999 V2000 1.4108 -4.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -4.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -5.3761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -6.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -6.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -7.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -7.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -3.6627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 -3.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -4.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -2.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -2.6580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0132 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 2 9 1 0 0 0 0 9 10 1 1 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 31 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2163360 > 1428100 > CHEMBL2163360 > 1428100 > > 4093 > 14762198 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL427212 -OEChem-10291521012D 40 44 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 -3.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5371 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 -5.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0970 0.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 2.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0697 0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL427212 > 341442 > CHEMBL427212 > 341442 > > 725 > 14762203 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL417222 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 4.3394 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -3.5205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -4.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1858 -4.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -5.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 -5.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 -4.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -3.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 32 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 31 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 10 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL417222 > 90633 > CHEMBL417222 > 90633 > > 535 > 14767954 > Solubility > 100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163764 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1163764 > 644982 > CHEMBL1163764 > 644982 > > 2593 > 14759703 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031164 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 10.7796 -1.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2833 -0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2833 -0.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7871 0.3564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9189 -0.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2908 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2857 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7946 2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6596 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7958 2.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5278 2.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3991 1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3977 0.8476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.2718 2.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2732 3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4108 3.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5381 3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6757 3.8602 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2031164 > 1343226 > CHEMBL2031164 > 1343226 > > 3833 > 14760850 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384699 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -5.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL384699 > 358847 > CHEMBL384699 > 358847 > > 958 > 14760855 > Solubility > 323600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1194325 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 3.5970 -0.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 -1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2110 3.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 4.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 5.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 6.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 6.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 7.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 7.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 6.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 1.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 2.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 1.0058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -2.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.8484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 22 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 2 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 9 1 M END > CHEMBL1194325 > 668275 > CHEMBL1194325 > 668275 > ACLIDINIUM > 4097 > 14760866 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2058997 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL2058997 > 1354764 > CHEMBL2058997 > 1354764 > > 677 > 14760870 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL130598 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL130598 > 217934 > CHEMBL130598 > 217934 > > 1395 > 14760871 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL439425 -OEChem-10291521012D 40 45 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -0.0734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 31 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 31 1 0 0 0 0 13 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL439425 > 424662 > CHEMBL439425 > 424662 > > 3987 > 14767971 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1852688 -OEChem-10291521012D 38 41 0 0 0 0 0 0 0999 V2000 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -6.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -6.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -4.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -4.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -7.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -8.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -7.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -7.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -8.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -9.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -10.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -11.0068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -11.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -12.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -12.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 -10.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -9.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -9.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -8.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 -7.9991 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 38 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 12 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL1852688 > 1193367 > CHEMBL1852688 > 1193367 > > 5625 > 14767985 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL393717 -OEChem-10291521012D 27 31 0 0 0 0 0 0 0999 V2000 0.8541 5.5177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 4.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 5.5228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 6.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 7.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 7.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 9.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 9.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 8.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 8.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 8.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 9.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 7.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 16 21 1 0 0 0 0 5 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL393717 > 400520 > CHEMBL393717 > 400520 > > 1646 > 14759736 > Solubility > 223900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164674 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 7.5370 1.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 0.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4577 -0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0980 -1.1476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 0.8162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2107 2.5662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5445 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5620 1.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2164674 > 1428104 > CHEMBL2164674 > 1428104 > > 3663 > 14760875 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1486187 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 3.3119 3.2189 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.9588 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 2.5769 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 2.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 3.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 21 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1486187 > 910071 > CHEMBL1486187 > 910071 > > 3125 > 14760891 > Solubility > 380200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030798 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 9.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 10.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 11.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 11.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 10.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 10.6040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 33 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 7 33 1 0 0 0 0 M END > CHEMBL2030798 > 1342856 > CHEMBL2030798 > 1342856 > > 4060 > 14760897 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325731 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 -4.6931 7.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 7.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 7.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 6.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 6.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2325731 > 1519913 > CHEMBL2325731 > 1519913 > > 4636 > 14760900 > Solubility > 398100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL158732 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 3.3483 -3.2455 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -2.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -1.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 -1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8823 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 26 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL158732 > 264957 > CHEMBL158732 > 264957 > > 876 > 14767991 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178735 -OEChem-10291521012D 35 40 0 0 0 0 0 0 0999 V2000 -0.2082 -8.9081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -7.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -7.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -6.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -6.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -6.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 -7.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -5.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -4.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -4.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -3.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 -3.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -2.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 2.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 3.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 3.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 35 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 19 26 1 0 0 0 0 26 34 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2178735 > 1439533 > CHEMBL2178735 > 1439533 > > 2165 > 14767992 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088096 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 -7.3268 -4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 -4.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 -3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -2.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5617 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 -0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9578 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 27 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 25 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 25 1 0 0 0 0 10 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL2088096 > 1365765 > CHEMBL2088096 > 1365765 > > 4102 > 14767999 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL388853 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 8.7773 -4.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7774 -4.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -5.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7647 -6.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7600 -6.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9623 -7.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 -8.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -7.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -3.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -3.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 -2.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL388853 > 378680 > CHEMBL388853 > 378680 > > 3629 > 14768000 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL194137 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 9.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 9.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 10.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 11.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 10.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 9.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL194137 > 323915 > CHEMBL194137 > 323915 > > 2033 > 14769581 > Solubility > 18200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL324028 -OEChem-10291521012D 27 31 0 1 0 0 0 0 0999 V2000 -0.9561 -2.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 2.1478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2899 2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 3.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 3.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -3.4072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -3.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -3.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -4.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL324028 > 193908 > CHEMBL324028 > 193908 > > 1010 > 14769586 > Solubility > 19100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL203567 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -3.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -3.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -2.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9087 -1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -3.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -1.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 28 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > CHEMBL203567 > 340673 > CHEMBL203567 > 340673 > > 2531 > 14759534 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL363160 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -2.9952 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -1.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 -2.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 -0.8509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 0.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -0.8311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 5.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 5.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 6.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 6.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 7.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 8.2156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 9.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 8.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 7.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 36 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL363160 > 321594 > CHEMBL363160 > 321594 > PHA-680632 > 3562 > 14759537 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1313164 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 1.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 2.9808 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1313164 > 737048 > CHEMBL1313164 > 737048 > > 1796 > 14759538 > Solubility > 107200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL496995 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -2.0877 5.1787 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 4.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 3.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL496995 > 494987 > CHEMBL496995 > 494987 > > 362 > 14759543 > Solubility > 109600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2035022 -OEChem-10291521012D 29 33 0 0 0 0 0 0 0999 V2000 -0.8704 1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 -3.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -3.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 -1.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2954 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 18 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 15 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2035022 > 1344542 > CHEMBL2035022 > 1344542 > > 5600 > 14759547 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL208197 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 6.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 7.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 8.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL208197 > 346509 > CHEMBL208197 > 346509 > > 2043 > 14759549 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL510436 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 5.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > CHEMBL510436 > 453170 > CHEMBL510436 > 453170 > > 3361 > 14759583 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL278489 -OEChem-10291521012D 14 14 0 0 0 0 0 0 0999 V2000 -4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > CHEMBL278489 > 16509 > CHEMBL278489 > 16509 > DCMU > 256 > 14759588 > Solubility > 131800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL488084 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 25 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > CHEMBL488084 > 452953 > CHEMBL488084 > 452953 > > 3408 > 14759592 > Solubility > 134900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL334492 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -0.9769 0.2139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -2.1271 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 1.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL334492 > 216025 > CHEMBL334492 > 216025 > > 353 > 14770524 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1240967 -OEChem-10291521012D 45 48 0 1 0 0 0 0 0999 V2000 -0.7380 3.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 4.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 5.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 6.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 7.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 8.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 9.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 9.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 10.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 8.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 7.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 4.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 5.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6113 5.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 5.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 6.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 7.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 8.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 8.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 9.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 8.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 8.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 8.0052 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 7.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 8.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0813 7.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 6.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 9 28 1 0 0 0 0 2 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 45 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 39 45 1 0 0 0 0 M END > CHEMBL1240967 > 700180 > CHEMBL1240967 > 700180 > > 5293 > 14770526 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824381 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.4160 12.0605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 11.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 12.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 11.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 10.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 10.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 9.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 9.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1117 7.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 4.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 6.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 7.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 7.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 7.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 6.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 5.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 6.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 7.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 10.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 31 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 6 31 1 0 0 0 0 M END > CHEMBL1824381 > 1174481 > CHEMBL1824381 > 1174481 > > 2964 > 14770536 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1835913 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -4.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -4.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 -5.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -7.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -8.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -7.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 27 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1835913 > 1179972 > CHEMBL1835913 > 1179972 > > 5053 > 14770604 > Solubility > 75900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL13589 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 -0.8675 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > CHEMBL13589 > 13429 > CHEMBL13589 > 13429 > AMANOZINE > 783 > 14759753 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1499883 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 7.2909 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > CHEMBL1499883 > 923767 > CHEMBL1499883 > 923767 > > 389 > 14759764 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207584 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0548 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -3.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.0946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1781 -1.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL207584 > 346361 > CHEMBL207584 > 346361 > > 2510 > 14759766 > Solubility > 257000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796285 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -4.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -4.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -5.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -5.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 -6.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL1796285 > 1159333 > CHEMBL1796285 > 1159333 > > 3824 > 14759768 > Solubility > 257000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1650273 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.2449 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > CHEMBL1650273 > 1061805 > CHEMBL1650273 > 1061805 > > 685 > 14759458 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL145128 -OEChem-10291521012D 32 32 0 1 0 0 0 0 0999 V2000 3.3811 6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 5.2288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 5.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 6.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 4.3672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 3.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 2.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9666 1.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6046 3.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 3.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 2.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 4.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0970 0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 4.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 5.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 5.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEMBL145128 > 241842 > CHEMBL145128 > 241842 > > 3018 > 14759460 > Solubility > 83200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1233652 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 9.7203 -2.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8067 -1.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 -2.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 1.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4618 0.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6813 0.3739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 3.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8915 3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5645 3.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 2.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 17 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1233652 > 696002 > CHEMBL1233652 > 696002 > > 3504 > 14759464 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL31965 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 6.0788 -3.4902 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -4.4990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 31 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 5 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL31965 > 41764 > CHEMBL31965 > 41764 > CANERTINIB > 629 > 14768026 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL300138 -OEChem-10291521012D 39 45 0 0 0 0 0 0 0999 V2000 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 -3.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -2.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 0.3313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 1.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 2.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 3.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 4.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9404 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6106 3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5889 3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9037 4.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 5.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 5.3095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 2.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 -2.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -2.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 -1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 39 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 4 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL300138 > 83217 > CHEMBL300138 > 83217 > ENZASTAURIN > 5607 > 14768029 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1806525 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 2.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1806525 > 1166900 > CHEMBL1806525 > 1166900 > > 4778 > 14768039 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL440498 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 2.2691 -1.3606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -0.5940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -1.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -1.1344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -2.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -0.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2482 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5870 0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2747 2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2579 2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 3.3432 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9089 1.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 0.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 -1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 13 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL440498 > 126117 > CHEMBL440498 > 126117 > > 185 > 14759576 > Solubility > 125900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1405 -OEChem-10291521012D 23 26 0 1 0 0 0 0 0999 V2000 4.3460 3.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 2.5184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4743 3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6042 0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 1.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4769 2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 1.5084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6050 0.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 2.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 4.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > CHEMBL1405 > 342897 > CHEMBL1405 > 342897 > ESTRONE > 2666 > 14768718 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214857 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.8756 -6.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -6.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -4.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL214857 > 359340 > CHEMBL214857 > 359340 > > 1181 > 14768720 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL381724 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -3.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8020 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 -3.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5371 -3.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5385 -4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 -5.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -4.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL381724 > 341857 > CHEMBL381724 > 341857 > > 133 > 14768729 > Solubility > 3600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL539163 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 -0.2372 2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 3.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > CHEMBL539163 > 405455 > CHEMBL539163 > 405455 > TANAPROGET > 5218 > 14768731 > Solubility > 3600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088108 -OEChem-10291521012D 23 26 0 0 0 0 0 0 0999 V2000 -2.5756 -2.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 2.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -3.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 21 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 10 21 1 0 0 0 0 4 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL2088108 > 1365777 > CHEMBL2088108 > 1365777 > > 3932 > 14770552 > Solubility > 63100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL190677 -OEChem-10291521012D 16 17 0 1 0 0 0 0 0999 V2000 2.5966 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL190677 > 318924 > CHEMBL190677 > 318924 > BENZOIN > 127 > 14770560 > Solubility > 64600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL300791 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -6.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL300791 > 88423 > CHEMBL300791 > 88423 > > 333 > 14770561 > Solubility > 64600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL111471 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -5.2108 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 -4.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -4.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 1.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 3 0 0 0 23 25 1 0 0 0 0 9 26 1 0 0 0 0 M END > CHEMBL111471 > 181433 > CHEMBL111471 > 181433 > > 1174 > 14770562 > Solubility > 64600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086676 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -4.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -4.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -5.5051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8529 -7.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -8.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -9.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -10.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -10.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -10.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -11.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2086676 > 1364331 > CHEMBL2086676 > 1364331 > > 5198 > 14770566 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940115 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.5552 -7.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -6.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -6.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -7.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -7.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 -6.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -5.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 -5.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -4.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -3.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -4.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -3.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -1.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -2.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -5.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 29 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 7 32 1 0 0 0 0 M END > CHEMBL1940115 > 1274966 > CHEMBL1940115 > 1274966 > > 3283 > 14770570 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL382565 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 0.1790 -1.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL382565 > 346605 > CHEMBL382565 > 346605 > > 139 > 14770574 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036762 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -0.0120 7.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.7145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0880 -2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 -4.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -5.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 6.0228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036762 > 1346299 > CHEMBL2036762 > 1346299 > > 3548 > 14760993 > Solubility > 575400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL232627 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 1.7538 4.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 2.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 -3.4548 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL232627 > 394029 > CHEMBL232627 > 394029 > > 2012 > 14760995 > Solubility > 588800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1173055 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 0.4088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 -1.3915 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 -3.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 -3.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -3.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -1.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 23 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 24 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1173055 > 651088 > CHEMBL1173055 > 651088 > RUCAPARIB > 4507 > 14761055 > Solubility > 851100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1346348 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 3.1007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 4.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 5.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 6.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 6.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 5.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 4.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1346348 > 770232 > CHEMBL1346348 > 770232 > > 2719 > 14761064 > Solubility > 871000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916085 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 0.3694 -2.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.3285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -3.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -4.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -4.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 -4.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -1.3086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 1.4920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 0.8225 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 0.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1526 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 4.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1916085 > 1263538 > CHEMBL1916085 > 1263538 > > 3667 > 14761069 > Solubility > 891300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL193718 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 -3.4583 -7.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -5.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 -2.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 -2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 -2.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7989 -2.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8018 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9313 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -1.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6685 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6700 0.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5338 -1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL193718 > 324633 > CHEMBL193718 > 324633 > > 2051 > 14761097 > Solubility > 1071500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030810 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 7.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 8.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2384 7.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 8.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 8.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 8.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 9.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 9.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 9.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 10.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 11.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 10.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 10.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 8.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 7.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 6.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 33 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 7 33 1 0 0 0 0 M END > CHEMBL2030810 > 1342868 > CHEMBL2030810 > 1342868 > > 4238 > 14761099 > Solubility > 1071500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL99689 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 10.3967 -0.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5196 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7876 -1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -3.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -4.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 18 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL99689 > 164691 > CHEMBL99689 > 164691 > > 795 > 14761101 > Solubility > 1096500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1807823 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 -0.1320 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8680 2.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 6.5138 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 7.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 8.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 8.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 9.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 10.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 11.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 11.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1972 11.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 11.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0691 12.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2001 13.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 12.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1807823 > 1165512 > CHEMBL1807823 > 1165512 > > 3615 > 14761105 > Solubility > 1148200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778368 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 6.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 M END > CHEMBL1778368 > 1146830 > CHEMBL1778368 > 1146830 > > 2423 > 14761109 > Solubility > 1174900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1472408 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 0.9515 0.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > CHEMBL1472408 > 896292 > CHEMBL1472408 > 896292 > > 288 > 14761113 > Solubility > 1202300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL101 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -3.1665 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 4.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 4.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 4.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL101 > 12417 > CHEMBL101 > 12417 > PHENYLBUTAZONE > 2810 > 14761118 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL198114 -OEChem-10291521012D 42 45 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 6.5245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 7.5245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 7.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 7.5289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 8.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 27 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 7 28 1 0 0 0 0 28 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 M END > CHEMBL198114 > 330766 > CHEMBL198114 > 330766 > > 1272 > 14759657 > Solubility > 173800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010839 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 5.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 4.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 3.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 4.1529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 5.8805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 5.5205 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -3.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -4.4910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -5.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -5.6929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 -4.8241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -4.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > CHEMBL2010839 > 1331882 > CHEMBL2010839 > 1331882 > > 4977 > 14759670 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1327783 -OEChem-10291521012D 22 24 0 1 0 0 0 0 0999 V2000 1.5905 -3.3490 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6399 -3.6597 0.0000 S 0 3 3 0 0 0 0 0 0 0 0 0 0.4337 -4.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -5.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -6.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -6.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -7.5815 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 -5.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 -2.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -3.2045 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -2.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.5914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL1327783 > 751667 > CHEMBL1327783 > 751667 > > 1698 > 14759675 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL452790 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5051 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2450 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2238 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5511 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 26 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL452790 > 448306 > CHEMBL452790 > 448306 > > 1243 > 14768792 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL398159 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3475 2.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL398159 > 394053 > CHEMBL398159 > 394053 > > 2973 > 14768793 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1608626 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -1.7358 5.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 5.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1608626 > 1032510 > CHEMBL1608626 > 1032510 > > 2421 > 14769321 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1456 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 -3.4639 -5.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -6.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -7.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -7.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 -7.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 -8.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 -9.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -10.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -10.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -11.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -9.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -9.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -9.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -7.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -7.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -6.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -5.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -6.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -4.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1456 > 386457 > CHEMBL1456 > 386457 > MYCOPHENOLATE MOFETIL > 1189 > 14759473 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325696 -OEChem-10291521012D 30 34 0 1 0 0 0 0 0999 V2000 -2.3731 -2.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0868 -2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -3.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -4.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -3.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 -4.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -3.1025 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -3.7440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 11 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M END > CHEMBL2325696 > 1519877 > CHEMBL2325696 > 1519877 > > 5127 > 14759481 > Solubility > 89100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1831078 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 0.7658 -2.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 2.2122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1831078 > 1177790 > CHEMBL1831078 > 1177790 > > 758 > 14759487 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL672 -OEChem-10291521012D 25 26 0 0 0 0 0 0 0999 V2000 6.0636 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -4.0089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL672 > 28331 > CHEMBL672 > 28331 > FENOFIBRATE > 479 > 14768044 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL370657 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 -1.5903 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 2.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 0.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 2.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 3.3880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1931 3.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4974 2.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6890 1.8452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4478 2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6519 1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6024 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3508 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2998 1.1757 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.1467 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1942 2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -1.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -3.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.8074 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 0.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.5127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 3 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL370657 > 333010 > CHEMBL370657 > 333010 > > 5745 > 14768046 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403225 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 1.2340 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -4.5037 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.5089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 26 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL403225 > 437629 > CHEMBL403225 > 437629 > > 1205 > 14768047 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1384167 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 -2.6077 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -3.4950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -1.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -4.5024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 18 23 1 0 0 0 0 M END > CHEMBL1384167 > 808051 > CHEMBL1384167 > 808051 > > 3392 > 14768060 > Solubility > 1000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256363 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 30 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 13 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL256363 > 424652 > CHEMBL256363 > 424652 > > 3681 > 14768746 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086664 -OEChem-10291521012D 35 37 0 1 0 0 0 0 0999 V2000 -0.9845 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3456 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0804 1.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 10.0189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 10.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 11.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 14 27 2 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > CHEMBL2086664 > 1364319 > CHEMBL2086664 > 1364319 > > 5205 > 14768750 > Solubility > 4100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL585367 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 -0.0113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6692 1.9876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 2.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 1.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5352 2.4876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 26 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 11 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > CHEMBL585367 > 572922 > CHEMBL585367 > 572922 > > 4468 > 14768751 > Solubility > 4200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL234950 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 4.3533 4.5074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL234950 > 394052 > CHEMBL234950 > 394052 > > 2050 > 14768759 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL75094 -OEChem-10291521012D 29 31 0 1 0 0 0 0 0999 V2000 2.0807 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0752 -0.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -0.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 1.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.2475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -4.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -5.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -6.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -6.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -6.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -6.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -7.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 -8.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -7.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 29 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL75094 > 120195 > CHEMBL75094 > 120195 > PRINOMASTAT > 1016 > 14770578 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809077 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 4.3293 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 1.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2685 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5848 2.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9212 3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 2.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2349 1.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2199 1.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5347 2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 3.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8893 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1809077 > 1166778 > CHEMBL1809077 > 1166778 > > 4562 > 14770579 > Solubility > 69200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL487066 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 7.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 7.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > CHEMBL487066 > 453023 > CHEMBL487066 > 453023 > > 3402 > 14770583 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164681 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -3.2151 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -4.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -4.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -3.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1475 -3.5543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0321 -4.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -3.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -1.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -1.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8033 -3.2885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -1.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3825 -2.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -2.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -1.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 33 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL2164681 > 1428111 > CHEMBL2164681 > 1428111 > > 3978 > 14770602 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL3144987 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -2.2089 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 2.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL3144987 > 1634278 > CHEMBL3144987 > 1634278 > > 576 > 14761021 > Solubility > 707900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL171264 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -0.8623 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL171264 > 282164 > CHEMBL171264 > 282164 > > 3673 > 14761026 > Solubility > 724400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL108 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 1.9852 -2.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -1.0154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 18 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL108 > 15086 > CHEMBL108 > 15086 > CARBAMAZEPINE > 436 > 14761038 > Solubility > 776200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL126048 -OEChem-10291521012D 20 23 0 0 0 0 0 0 0999 V2000 5.2015 1.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 3.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 4.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 5.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 5.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 4.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 3.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL126048 > 203049 > CHEMBL126048 > 203049 > > 1574 > 14761042 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2031229 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -3.4700 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -1.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -2.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -3.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 -2.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -4.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -6.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -6.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -5.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -4.5054 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 14 19 1 0 0 0 0 19 34 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2031229 > 1343291 > CHEMBL2031229 > 1343291 > > 2394 > 14761079 > Solubility > 933300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153175 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.6084 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > CHEMBL2153175 > 1423860 > CHEMBL2153175 > 1423860 > > 4076 > 14761081 > Solubility > 955000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL191528 -OEChem-10291521012D 14 15 0 0 0 0 0 0 0999 V2000 -2.5996 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > CHEMBL191528 > 315767 > CHEMBL191528 > 315767 > ETHOXYCOUMARIN > 659 > 14761083 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1899709 -OEChem-10291521012D 13 14 0 0 0 0 0 0 0999 V2000 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -1.6795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > CHEMBL1899709 > 1240280 > CHEMBL1899709 > 1240280 > > 674 > 14761091 > Solubility > 1023300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2171989 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 2.0723 5.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 4.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 5.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 6.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 6.1928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 3.7852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8584 4.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0891 3.7774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -5.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 1 1 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > CHEMBL2171989 > 1431488 > CHEMBL2171989 > 1431488 > > 3616 > 14759595 > Solubility > 138000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL48380 -OEChem-10291521012D 40 43 0 0 0 0 0 0 0999 V2000 -4.3294 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -0.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -3.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 -3.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8641 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 -4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -4.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8087 -5.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -6.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -5.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 2.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 17 31 1 0 0 0 0 31 32 1 0 0 0 0 16 33 1 0 0 0 0 33 40 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 M END > CHEMBL48380 > 73424 > CHEMBL48380 > 73424 > > 528 > 14759605 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL234951 -OEChem-10291521012D 29 32 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -1.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8163 -2.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7324 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5954 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 -1.0816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL234951 > 394055 > CHEMBL234951 > 394055 > > 2438 > 14759681 > Solubility > 186200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1328781 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 2.6003 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1328781 > 752665 > CHEMBL1328781 > 752665 > > 1371 > 14759682 > Solubility > 186200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL385479 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -5.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL385479 > 359165 > CHEMBL385479 > 359165 > > 993 > 14770627 > Solubility > 79400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL471578 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > CHEMBL471578 > 459835 > CHEMBL471578 > 459835 > > 3752 > 14769588 > Solubility > 19500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086675 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -6.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -8.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL2086675 > 1364330 > CHEMBL2086675 > 1364330 > > 4746 > 14769617 > Solubility > 22400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL941 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -4.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -2.9848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0746 -3.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -4.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 -4.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6771 -4.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8096 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -2.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6779 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5506 -1.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8081 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 1.5307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 -2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 35 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 21 35 1 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL941 > 88797 > CHEMBL941 > 88797 > IMATINIB > 309 > 14769620 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1870155 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -1.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1870155 > 1210726 > CHEMBL1870155 > 1210726 > > 3583 > 14769622 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL15845 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 2.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 4 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL15845 > 16363 > CHEMBL15845 > 16363 > > 3021 > 14769323 > Solubility > 5900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403672 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -5.1992 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 1.5027 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 3.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 3.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4701 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 -1.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL403672 > 425627 > CHEMBL403672 > 425627 > > 3497 > 14769329 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL157101 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9451 -6.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -7.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -7.5372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2388 -7.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -6.9970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -7.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -6.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -5.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -6.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -6.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -8.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -9.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -10.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 -11.5210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -10.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 -9.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 -8.7118 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 36 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 13 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL157101 > 255904 > CHEMBL157101 > 255904 > > 2803 > 14769332 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036731 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -2.6010 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 -0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2132 -1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8088 -2.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 -2.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -3.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -4.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -5.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 -6.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -6.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -5.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -1.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 16 35 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 33 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 24 33 1 0 0 0 0 18 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2036731 > 1346268 > CHEMBL2036731 > 1346268 > > 3416 > 14769337 > Solubility > 6300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1173655 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -5.1932 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1243 2.4007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 3.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 3.3117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 35 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1173655 > 650126 > CHEMBL1173655 > 650126 > AFATINIB > 4236 > 14759500 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL476518 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 25 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > CHEMBL476518 > 490056 > CHEMBL476518 > 490056 > > 2200 > 14759522 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2206790 -OEChem-10291521012D 33 36 0 1 0 0 0 0 0999 V2000 -3.8660 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 -2.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -3.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -4.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -3.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -3.3159 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 4.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 5.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 5.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 6.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 4.0951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2206790 > 1446428 > CHEMBL2206790 > 1446428 > > 4465 > 14759523 > Solubility > 100000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL472 -OEChem-10291521012D 33 35 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 2.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8017 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8105 2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 2.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6802 2.9757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1738 2.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1865 3.8454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5498 3.4693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4122 2.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4048 1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2818 3.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1442 2.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1338 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9961 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8687 1.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8791 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0169 3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL472 > 5582 > CHEMBL472 > 5582 > GLYBURIDE > 454 > 14769453 > Solubility > 10500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1770476 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 4.3230 9.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 8.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1813 7.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 6.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 5.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 4.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 3.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 3.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 2.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 1.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 0.9791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9250 0.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 -0.7660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 4.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 4.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 5.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 6.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1770476 > 1142777 > CHEMBL1770476 > 1142777 > > 4867 > 14769454 > Solubility > 10500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1566485 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1566485 > 990369 > CHEMBL1566485 > 990369 > > 832 > 14759634 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940315 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -6.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -7.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -5.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -5.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2659 -4.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2526 -5.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6043 -6.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 -6.8252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8403 -7.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 -7.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9789 -6.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 35 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 15 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1940315 > 1275168 > CHEMBL1940315 > 1275168 > > 4656 > 14759638 > Solubility > 162200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL212689 -OEChem-10291521012D 44 47 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 4.4971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 5.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 4.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 2.7708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 6.2365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 31 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 7 30 1 0 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 M END > CHEMBL212689 > 351014 > CHEMBL212689 > 351014 > > 2203 > 14759640 > Solubility > 162200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023350 -OEChem-10291521012D 29 33 0 0 0 0 0 0 0999 V2000 11.1454 4.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2330 4.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 5.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 4.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 3.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1249 3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4864 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 2.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 3.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.8278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2023350 > 1338728 > CHEMBL2023350 > 1338728 > > 4708 > 14769606 > Solubility > 21400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL24137 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL24137 > 33370 > CHEMBL24137 > 33370 > > 1164 > 14769612 > Solubility > 21900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2023119 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 9.5688 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1557 -0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 -1.8148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7682 -2.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6610 -3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -3.5177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -2.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -4.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -5.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 -3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2486 -2.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 5 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL2023119 > 1338494 > CHEMBL2023119 > 1338494 > > 4244 > 14769361 > Solubility > 7100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1528627 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2604 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 4.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 5.1805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 3.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1528627 > 952511 > CHEMBL1528627 > 952511 > > 1758 > 14770404 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL509599 -OEChem-10291521012D 23 24 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 0.7626 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5329 2.2424 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6001 0.8298 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL509599 > 448387 > CHEMBL509599 > 448387 > > 2114 > 14769465 > Solubility > 11000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325226 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL325226 > 194424 > CHEMBL325226 > 194424 > > 978 > 14769391 > Solubility > 8300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257198 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 -1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -0.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1989 -2.2103 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL257198 > 424668 > CHEMBL257198 > 424668 > > 3875 > 14770406 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455427 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 26 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > CHEMBL455427 > 453168 > CHEMBL455427 > 453168 > > 3377 > 14770411 > Solubility > 33100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257176 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 4.3625 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 5.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 6.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 4.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 4.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 4.4913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 3.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 2.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > CHEMBL257176 > 425700 > CHEMBL257176 > 425700 > > 3090 > 14770422 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1586531 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -7.1964 0.5185 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2466 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0444 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -0.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 -1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.3086 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1586531 > 1010415 > CHEMBL1586531 > 1010415 > > 218 > 14770425 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL488238 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 2.1683 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL488238 > 448131 > CHEMBL488238 > 448131 > > 1221 > 14769488 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158772 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -3.0039 3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 4.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 5.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 6.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 6.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 5.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL2158772 > 1425312 > CHEMBL2158772 > 1425312 > > 2688 > 14769491 > Solubility > 12300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951022 -OEChem-10291521012D 32 34 0 0 0 0 0 0 0999 V2000 -1.7321 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -4.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -4.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -5.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -6.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -6.0143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -5.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -6.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -6.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 31 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1951022 > 1280005 > CHEMBL1951022 > 1280005 > > 5135 > 14769492 > Solubility > 12300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2336332 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -3.4883 3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 4.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2543 1.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9263 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 2.7118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1204 3.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 3.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 15 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL2336332 > 1526001 > CHEMBL2336332 > 1526001 > > 4301 > 14769505 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762178 -OEChem-10291521012D 31 33 0 0 0 0 0 0 0999 V2000 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -0.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -1.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 -2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -3.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -2.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -3.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -0.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 -1.4188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9256 -0.0994 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7541 -0.9097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 0.4097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -2.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 31 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1762178 > 1139468 > CHEMBL1762178 > 1139468 > > 3491 > 14769509 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL563886 -OEChem-10291521012D 27 28 0 1 0 0 0 0 0999 V2000 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3541 -3.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 -1.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -2.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -3.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -4.7494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -3.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -4.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -2.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > CHEMBL563886 > 562309 > CHEMBL563886 > 562309 > > 4725 > 14770433 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL71917 -OEChem-10291521012D 47 51 0 1 0 0 0 0 0999 V2000 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 4.5215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 4.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 2.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 1.5164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -2.1848 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8818 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -2.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -4.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -4.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 34 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 33 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 21 36 1 0 0 0 0 36 47 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 39 46 2 0 0 0 0 46 47 1 0 0 0 0 M END > CHEMBL71917 > 109406 > CHEMBL71917 > 109406 > > 180 > 14770445 > Solubility > 38000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL207028 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 3.0070 0.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL207028 > 346301 > CHEMBL207028 > 346301 > > 1108 > 14770449 > Solubility > 38900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL62746 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 5.2019 4.0077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 5.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 4.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 3.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 4.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -4.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -4.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -5.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -6.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -7.0085 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -5.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -4.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL62746 > 101074 > CHEMBL62746 > 101074 > > 1046 > 14770451 > Solubility > 39800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762550 -OEChem-10291521012D 36 40 0 0 0 0 0 0 0999 V2000 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 4.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 5.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 5.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 5.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 5.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 35 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1762550 > 1139844 > CHEMBL1762550 > 1139844 > > 4325 > 14770454 > Solubility > 39800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL453655 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 -0.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 8 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL453655 > 453106 > CHEMBL453655 > 453106 > > 3403 > 14769524 > Solubility > 14100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809193 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809193 > 1166895 > CHEMBL1809193 > 1166895 > > 4653 > 14769531 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2087085 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -3.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -2.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -3.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -4.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL2087085 > 1364744 > CHEMBL2087085 > 1364744 > > 5548 > 14769532 > Solubility > 14500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809061 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1809061 > 1166762 > CHEMBL1809061 > 1166762 > > 4529 > 14769534 > Solubility > 14800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL213874 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL213874 > 358848 > CHEMBL213874 > 358848 > > 1186 > 14769542 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1085086 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -6.8247 4.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 3.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 3.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 3.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8017 2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 1.0463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 1.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 0.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.6409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1746 0.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -0.8547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3949 0.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -1.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 -2.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6423 -3.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -3.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -2.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -1.7736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 34 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1085086 > 632696 > CHEMBL1085086 > 632696 > > 3655 > 14769543 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL56942 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.3552 -3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 -2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3377 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL56942 > 88885 > CHEMBL56942 > 88885 > > 708 > 14769548 > Solubility > 15800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1630130 -OEChem-10291521012D 41 47 0 0 0 0 0 0 0999 V2000 -0.8586 5.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 6.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 7.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 7.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 8.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 9.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 10.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 10.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 10.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 9.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 5.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 4.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 2.7151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 4.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 5.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 41 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 24 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 15 33 2 0 0 0 0 33 41 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL1630130 > 1052011 > CHEMBL1630130 > 1052011 > > 4125 > 14769561 > Solubility > 16600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1598353 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 -1.7289 5.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 5.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 6.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 6.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 7.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 8.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 8.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 5.0314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8707 5.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 5.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 3.5185 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0032 4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL1598353 > 1022237 > CHEMBL1598353 > 1022237 > > 3268 > 14769404 > Solubility > 8700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325713 -OEChem-10291521012D 25 28 0 0 0 0 0 0 0999 V2000 0.0636 4.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 3.1493 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 2.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 3.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL2325713 > 1519894 > CHEMBL2325713 > 1519894 > > 5225 > 14769409 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809196 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 0.1868 7.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 6.9044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 5.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 4.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 4.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 4.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 5.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 5.4196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 4.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 4.8931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 4.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 3.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 2.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 3.7224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 1.7740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 3.1101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 1.6979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 4.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 5.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 4.1389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 3.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 4.6621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 5 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL1809196 > 1166898 > CHEMBL1809196 > 1166898 > > 4710 > 14769413 > Solubility > 8900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL81 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 6.9686 10.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7606 9.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 8.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 7.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 7.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5095 8.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1224 6.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 5.6596 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 3.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 2.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 3.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 4.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 5.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 6.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 7.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 5.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 6.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 34 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 23 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL81 > 6914 > CHEMBL81 > 6914 > RALOXIFENE > 536 > 14769423 > Solubility > 9100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL561652 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 6.6448 0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 0.5425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6866 0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -1.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 4.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 5.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 5.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 6.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 6.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 7.4803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 6.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 8.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 8.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL561652 > 554884 > CHEMBL561652 > 554884 > > 3256 > 14769427 > Solubility > 9300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256996 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -1.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 -0.8983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1959 -2.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL256996 > 424664 > CHEMBL256996 > 424664 > > 3954 > 14770467 > Solubility > 42700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL179242 -OEChem-10291521012D 21 24 0 0 0 0 0 0 0999 V2000 -0.0020 1.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -0.8698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.8788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 1.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0414 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 -0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 -1.7435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -3.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -3.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -2.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL179242 > 298049 > CHEMBL179242 > 298049 > > 2111 > 14770473 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL572881 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 3.5598 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 2.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 3.0072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 3.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 4.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 5.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 5.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 4.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 28 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 8 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL572881 > 568338 > CHEMBL572881 > 568338 > MOTESANIB > 4116 > 14770477 > Solubility > 44700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL194499 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 6.0784 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 8.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 9.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 9.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 8.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > CHEMBL194499 > 323714 > CHEMBL194499 > 323714 > > 1255 > 14770482 > Solubility > 45700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940103 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -3.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -5.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3505 -5.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9445 -4.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5372 -3.7347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1940103 > 1274954 > CHEMBL1940103 > 1274954 > > 2652 > 14768612 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086672 -OEChem-10291521012D 34 36 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 7.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 8.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 8.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 7.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 7.0088 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 10.0190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 10.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 10.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 12 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 M END > CHEMBL2086672 > 1364327 > CHEMBL2086672 > 1364327 > > 5286 > 14768624 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL194436 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 3.4946 -6.0215 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -5.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 -5.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -4.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -4.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -4.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -2.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 1.4976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -5.9934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -5.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6952 -5.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7086 -6.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -7.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 -6.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 4 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL194436 > 323682 > CHEMBL194436 > 323682 > > 3211 > 14768627 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669170 -OEChem-10291521012D 39 44 0 0 0 0 0 0 0999 V2000 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -4.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -5.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -4.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -4.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -5.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -6.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -4.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -4.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -4.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2161 -5.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 -6.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 -7.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -8.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -6.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -6.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -8.0216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -7.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -8.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -9.0391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -9.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -9.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 23 33 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL1669170 > 1068065 > CHEMBL1669170 > 1068065 > > 4131 > 14768632 > Solubility > 2200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL73243 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 8.9817 -4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -3.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6341 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 -1.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL73243 > 115443 > CHEMBL73243 > 115443 > > 543 > 14768647 > Solubility > 2400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809048 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.9051 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7305 0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7979 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 -1.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5660 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3361 -2.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6474 -2.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3083 -2.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1809048 > 1166749 > CHEMBL1809048 > 1166749 > > 4801 > 14768650 > Solubility > 2400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL253741 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -2.6218 5.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 4.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 5.5077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL253741 > 425628 > CHEMBL253741 > 425628 > > 3499 > 14768653 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL202721 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 -1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -2.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 -3.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8108 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6777 -2.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5459 -3.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5561 -4.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6892 -4.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -4.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -3.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 22 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL202721 > 341892 > CHEMBL202721 > 341892 > > 1035 > 14768660 > Solubility > 2500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086694 -OEChem-10291521012D 32 35 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 8.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 9.0243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 8.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 7.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 7.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -2.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -3.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 -3.7378 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -4.7581 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL2086694 > 1364349 > CHEMBL2086694 > 1364349 > > 5469 > 14768696 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1351893 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.1698 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -2.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -3.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 -4.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -4.9569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -4.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -3.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1351893 > 775777 > CHEMBL1351893 > 775777 > > 2496 > 14768698 > Solubility > 3100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1831214 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 0.7658 -2.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -1.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1831214 > 1177928 > CHEMBL1831214 > 1177928 > > 759 > 14769564 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL331019 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -7.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 -7.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -7.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -6.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 -7.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -8.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -8.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -8.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL331019 > 194179 > CHEMBL331019 > 194179 > > 678 > 14769571 > Solubility > 17000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2064599 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL2064599 > 1358009 > CHEMBL2064599 > 1358009 > > 704 > 14769579 > Solubility > 18200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL203725 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > CHEMBL203725 > 342345 > CHEMBL203725 > 342345 > > 1008 > 14769580 > Solubility > 18200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL255863 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 8.4492 -7.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 -6.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -5.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9488 -4.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5366 -5.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 -2.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -2.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -2.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -3.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 -5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -5.8712 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 -4.1391 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -5.5052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 7 35 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 32 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 18 32 1 0 0 0 0 9 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > CHEMBL255863 > 426660 > CHEMBL255863 > 426660 > NILOTINIB > 4310 > 14768495 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1741329 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -2.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -2.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -4.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -5.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -5.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -5.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -4.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -1.3157 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1741329 > 1120215 > CHEMBL1741329 > 1120215 > > 1159 > 14768496 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2316349 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 1.7291 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL2316349 > 1515435 > CHEMBL2316349 > 1515435 > > 859 > 14768498 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL570015 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 1.6980 -5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -4.4955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -3.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.8772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -0.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 -1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -2.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 -3.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 -4.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -4.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -5.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7269 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 10 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 7 37 1 0 0 0 0 M END > CHEMBL570015 > 578235 > CHEMBL570015 > 578235 > > 5161 > 14768501 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2364624 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 3.3991 7.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 5.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 6.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 5.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9138 5.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 4.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 3.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 3.4913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6801 2.5495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 5.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -2.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -4.0119 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -4.0060 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -5.0089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 35 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 22 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL2364624 > 1540496 > CHEMBL2364624 > 1540496 > PRADIGASTAT > 5680 > 14768503 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL193240 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 1.7520 -7.0013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -5.4975 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -5.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -4.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -5.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -6.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -6.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL193240 > 321696 > CHEMBL193240 > 321696 > ROFLUMILAST > 2902 > 14768504 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762533 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 4.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 5.0105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 4.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 4.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 6.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 7.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 8.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 8.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 7.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 8.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 9.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9207 9.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 9.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 7.9823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 8.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 9.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 8.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0962 7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 3.4951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 35 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 15 35 1 0 0 0 0 M END > CHEMBL1762533 > 1139827 > CHEMBL1762533 > 1139827 > > 4405 > 14770495 > Solubility > 51300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325740 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -1.4391 6.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 6.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 5.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 5.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 4.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4528 3.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 3.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 4.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 3.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 3.9740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 2.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 4.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 4.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 3.8631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 4.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 5.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2325740 > 1519922 > CHEMBL2325740 > 1519922 > > 4752 > 14770502 > Solubility > 52500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL229948 -OEChem-10291521012D 20 21 0 0 0 0 0 0 0999 V2000 2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 4.5065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 2.5026 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0784 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 3.0052 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > CHEMBL229948 > 379964 > CHEMBL229948 > 379964 > > 1399 > 14770510 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL402986 -OEChem-10291521012D 24 26 0 1 0 0 0 0 0999 V2000 1.2340 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4597 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 24 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL402986 > 437593 > CHEMBL402986 > 437593 > > 1824 > 14770511 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL181858 -OEChem-10291521012D 37 40 0 0 0 0 0 0 0999 V2000 0.8596 -7.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -7.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 -6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -5.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -4.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -4.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -5.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 21 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 1 0 0 0 0 6 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL181858 > 305238 > CHEMBL181858 > 305238 > > 838 > 14770512 > Solubility > 53700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177157 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -2.5002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -6.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -7.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -8.5076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -7.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 -7.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -8.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -7.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -7.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -7.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -8.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 -9.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -8.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2177157 > 1437939 > CHEMBL2177157 > 1437939 > > 1844 > 14768672 > Solubility > 2700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL300846 -OEChem-10291521012D 40 44 0 0 0 0 0 0 0999 V2000 5.0123 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -2.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -3.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -4.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -4.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -3.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 -2.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 -1.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 -3.2654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -4.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4137 -2.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1787 -3.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4848 -4.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 -3.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8389 -2.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8557 -2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5495 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 27 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL300846 > 77993 > CHEMBL300846 > 77993 > > 843 > 14768677 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177173 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -6.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -7.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -7.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -8.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -5.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 -8.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -7.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -7.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -8.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 -9.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -8.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -7.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -7.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -6.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -5.5099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -4.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -4.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -5.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL2177173 > 1437955 > CHEMBL2177173 > 1437955 > > 1930 > 14768678 > Solubility > 2800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL495841 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 3.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 6.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 7.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 7.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 8.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 9.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 8.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 7.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 10.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 11.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 3 0 0 0 0 6 25 1 0 0 0 0 M END > CHEMBL495841 > 502044 > CHEMBL495841 > 502044 > > 4818 > 14768522 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL573287 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 0.8758 6.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 6.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -2.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -2.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -4.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 4.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 28 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 10 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 6 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL573287 > 573009 > CHEMBL573287 > 573009 > > 4226 > 14768523 > Solubility > 1300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1079324 -OEChem-10291521012D 33 37 0 1 0 0 0 0 0999 V2000 1.0873 3.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 3.0088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3714 3.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 2.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 1.5059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 1.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5852 1.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 -1.5011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -3.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 1.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 33 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 13 20 1 0 0 0 0 20 32 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 23 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1079324 > 616728 > CHEMBL1079324 > 616728 > > 4119 > 14768529 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL184721 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 -4.3026 -6.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -6.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -5.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -3.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -3.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -4.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -5.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -4.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -6.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8071 -3.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6811 -3.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5389 -3.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4129 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2737 -3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1477 -3.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1698 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3091 -1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4263 -2.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 -3.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 39 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 29 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL184721 > 309936 > CHEMBL184721 > 309936 > > 243 > 14768530 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL31733 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8705 2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7974 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 28 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 25 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 16 24 2 0 0 0 0 24 25 1 0 0 0 0 11 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL31733 > 43226 > CHEMBL31733 > 43226 > > 527 > 14768533 > Solubility > 1400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL91863 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 2.6073 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -2.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL91863 > 152534 > CHEMBL91863 > 152534 > > 584 > 14760914 > Solubility > 416900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778365 -OEChem-10291521012D 32 34 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 5.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 7.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 8.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > CHEMBL1778365 > 1146827 > CHEMBL1778365 > 1146827 > > 2403 > 14760922 > Solubility > 436500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178579 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 2.6024 3.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 5.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 5.5268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 6.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 7.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 7.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 8.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 8.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 9.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 10.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 9.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 10.0357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 8.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 8.0280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 5.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 5.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 4.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 3.5229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2178579 > 1439375 > CHEMBL2178579 > 1439375 > ELUBRIXIN > 3413 > 14760933 > Solubility > 457100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325486 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 2.4638 3.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 2.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9010 -4.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9148 -4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL325486 > 193806 > CHEMBL325486 > 193806 > > 248 > 14770316 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL317410 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 9.2587 4.3739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3927 3.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3956 2.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 2.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 2.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 3.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5281 4.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 2.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 1.3685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7857 1.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 31 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL317410 > 162870 > CHEMBL317410 > 162870 > > 547 > 14768806 > Solubility > 5100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL62788 -OEChem-10291521012D 21 22 0 0 0 0 0 0 0999 V2000 2.5988 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 5.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 7.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 6.0154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > CHEMBL62788 > 98609 > CHEMBL62788 > 98609 > > 1597 > 14768547 > Solubility > 1500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1483 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 -1.7408 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7857 0.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1483 > 406787 > CHEMBL1483 > 406787 > ALBENDAZOLE > 640 > 14768554 > Solubility > 1600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL455467 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 7.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 7.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 7.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 7.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > CHEMBL455467 > 453116 > CHEMBL455467 > 453116 > > 3552 > 14760947 > Solubility > 478600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164683 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3754 1.6952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2164683 > 1428113 > CHEMBL2164683 > 1428113 > > 4039 > 14760949 > Solubility > 478600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1916084 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 3.0011 -4.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -3.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -2.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 -1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 0.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 2.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -3.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -4.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1916084 > 1263537 > CHEMBL1916084 > 1263537 > > 5003 > 14760951 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177167 -OEChem-10291521012D 33 35 0 1 0 0 0 0 0999 V2000 -6.0695 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 3.5027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3360 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 5.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 6.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 6.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 3.0014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 2.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 4.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 3.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL2177167 > 1437949 > CHEMBL2177167 > 1437949 > > 1843 > 14760954 > Solubility > 489800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1824376 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 2.5928 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 3.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 5.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 6.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 7.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 8.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 9.0102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 9.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 10.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 10.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 9.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 24 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 6 33 1 0 0 0 0 M END > CHEMBL1824376 > 1174476 > CHEMBL1824376 > 1174476 > > 2919 > 14760961 > Solubility > 512900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL550904 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 6.4119 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6657 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 0.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 3.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7904 4.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 5.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 5.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 6.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 7.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 6.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 7.4803 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 6.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 8.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 8.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL550904 > 563555 > CHEMBL550904 > 563555 > > 3009 > 14768814 > Solubility > 5200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL760 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 -0.8675 0.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 -1.3199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -0.5050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 0.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5078 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL760 > 42290 > CHEMBL760 > 42290 > ANAGRELIDE > 996 > 14768818 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1630123 -OEChem-10291521012D 41 47 0 0 0 0 0 0 0999 V2000 -3.4559 9.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 8.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 9.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 8.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 7.5434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 7.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 6.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 5.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 5.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 4.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 2.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 3.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 2.7151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 4.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 5.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 4.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 7.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 7.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 41 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 39 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 13 31 2 0 0 0 0 31 39 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 5 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL1630123 > 1052004 > CHEMBL1630123 > 1052004 > > 4133 > 14768819 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL509406 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 4.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 6.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 6.0141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 8.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 9.0244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 10.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 8.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 7.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 4.5179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 33 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL509406 > 453179 > CHEMBL509406 > 453179 > > 3724 > 14760820 > Solubility > 275400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2088095 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 6.0507 3.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -1.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -0.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 4.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 27 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 26 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 12 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2088095 > 1365764 > CHEMBL2088095 > 1365764 > > 2040 > 14768574 > Solubility > 1700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1089224 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4612 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -5.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -6.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -7.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 28 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1089224 > 621255 > CHEMBL1089224 > 621255 > > 3189 > 14768576 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1365670 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL1365670 > 789554 > CHEMBL1365670 > 789554 > > 1105 > 14768581 > Solubility > 1800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809044 -OEChem-10291521012D 34 38 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -0.8396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6028 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9627 -1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6550 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9405 -1.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL1809044 > 1166745 > CHEMBL1809044 > 1166745 > > 4530 > 14768585 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2322888 -OEChem-10291521012D 27 29 0 0 0 0 0 0 0999 V2000 -1.7594 4.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 4.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 5.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 6.3640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 4.6039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 6.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 6.9502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 5.7777 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 7.1741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > CHEMBL2322888 > 1517041 > CHEMBL2322888 > 1517041 > > 2722 > 14768593 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL403569 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 2.1335 -5.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -5.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -4.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -3.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2084 -3.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 -4.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -3.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -2.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9957 -2.8938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 38 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 37 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 26 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > CHEMBL403569 > 413930 > CHEMBL403569 > 413930 > > 2639 > 14768598 > Solubility > 1900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163583 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 0.3754 1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2163583 > 1427002 > CHEMBL2163583 > 1427002 > > 4182 > 14760964 > Solubility > 512900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1165469 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 5.0245 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL1165469 > 644898 > CHEMBL1165469 > 644898 > > 2385 > 14770321 > Solubility > 22900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010848 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.2991 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1236 -1.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9714 4.1332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 5.8696 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 5.4976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 -0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8856 -1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -1.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 -0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6425 0.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > CHEMBL2010848 > 1331891 > CHEMBL2010848 > 1331891 > > 5131 > 14770326 > Solubility > 23400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL66761 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 2.6037 -2.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL66761 > 104773 > CHEMBL66761 > 104773 > > 1397 > 14770334 > Solubility > 24500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL386996 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 0.0011 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -0.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0666 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 -0.0199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 37 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 2 0 0 0 0 21 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > CHEMBL386996 > 361405 > CHEMBL386996 > 361405 > > 2306 > 14770363 > Solubility > 27500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL44227 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 7.2909 0.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL44227 > 68398 > CHEMBL44227 > 68398 > > 1289 > 14770365 > Solubility > 27500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL572629 -OEChem-10291521012D 37 42 0 0 0 0 0 0 0999 V2000 10.7964 6.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8165 6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4979 5.4109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 5.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8518 5.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 6.9146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 7.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4682 8.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8727 5.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 4.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 4.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 5.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 6.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 6.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2041 4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5599 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 3.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 4.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 9 31 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 4 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL572629 > 570225 > CHEMBL572629 > 570225 > > 4773 > 14770366 > Solubility > 27500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL255170 -OEChem-10291521012D 35 39 0 0 0 0 0 0 0999 V2000 -6.9371 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0711 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 3.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 3.1915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 4.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 4.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 5.4288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 2.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 3.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 2.5283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 32 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 19 30 1 0 0 0 0 10 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 5 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL255170 > 437511 > CHEMBL255170 > 437511 > > 3321 > 14770370 > Solubility > 28200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1963502 -OEChem-10291521012D 26 29 0 1 0 0 0 0 0999 V2000 -1.4598 2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.6969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4598 0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 1.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.8147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -0.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 3.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 3.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 2 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1963502 > 1285213 > CHEMBL1963502 > 1285213 > > 885 > 14770377 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163741 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 4.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 5.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 5.0143 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1163741 > 644666 > CHEMBL1163741 > 644666 > > 2956 > 14770380 > Solubility > 28800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1720347 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -0.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1720347 > 1101078 > CHEMBL1720347 > 1101078 > > 3789 > 14770381 > Solubility > 29500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL258177 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 0.0014 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -3.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 -4.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -5.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 -4.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -6.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 -4.5064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6685 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5352 -4.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4035 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 -6.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5382 -6.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 -6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -6.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -4.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -5.5014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 34 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 3 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL258177 > 425564 > CHEMBL258177 > 425564 > > 3279 > 14762169 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951912 -OEChem-10291521012D 43 46 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 3.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 4.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 3.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8942 6.2365 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 30 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 3 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 M END > CHEMBL1951912 > 1280904 > CHEMBL1951912 > 1280904 > > 3219 > 14762170 > Solubility > 1349000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL41 -OEChem-10291521012D 22 23 0 1 0 0 0 0 0999 V2000 0.8586 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.9998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -0.8691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 0.8615 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL41 > 2223 > CHEMBL41 > 2223 > FLUOXETINE > 605 > 14762187 > Solubility > 1445400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2111886 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 1.7321 4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 2.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 4.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -1.0026 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -5.5456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4666 -5.7573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -7.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -8.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -8.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -9.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -9.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -8.6218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -5.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -4.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -4.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > CHEMBL2111886 > 1384137 > CHEMBL2111886 > 1384137 > > 2563 > 14770344 > Solubility > 25100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL425601 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -2.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -3.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -4.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -3.2423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL425601 > 347245 > CHEMBL425601 > 347245 > > 3292 > 14770347 > Solubility > 25700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL261454 -OEChem-10291521012D 21 24 0 0 0 0 0 0 0999 V2000 6.2621 -1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -0.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -2.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -3.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -3.0452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL261454 > 428708 > CHEMBL261454 > 428708 > > 799 > 14770349 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1333820 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -4.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -4.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > CHEMBL1333820 > 757704 > CHEMBL1333820 > 757704 > > 1375 > 14770353 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL429760 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL429760 > 437950 > CHEMBL429760 > 437950 > > 3528 > 14770354 > Solubility > 26300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL250389 -OEChem-10291521012D 46 52 0 0 0 0 0 0 0999 V2000 -4.9122 -6.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 -7.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -6.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -5.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -5.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -6.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -7.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -6.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -7.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -5.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -4.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5915 0.8064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.7970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9607 1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 2.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -4.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -5.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 18 37 1 0 0 0 0 37 44 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 14 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > CHEMBL250389 > 417916 > CHEMBL250389 > 417916 > > 3016 > 14770382 > Solubility > 29500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2158769 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -1.5000 4.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.7604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 5.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 6.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 6.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 5.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 4.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 3.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 2.8943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 -3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 -3.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0743 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 4 15 1 0 0 0 0 15 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2158769 > 1425309 > CHEMBL2158769 > 1425309 > > 3087 > 14760829 > Solubility > 288400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951898 -OEChem-10291521012D 45 48 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 5.5104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 4.5104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8762 5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 3.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 5.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8762 4.5104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 5.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 5.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 3.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 32 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 10 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 7 31 1 0 0 0 0 31 32 1 0 0 0 0 3 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 M END > CHEMBL1951898 > 1280889 > CHEMBL1951898 > 1280889 > > 2551 > 14760831 > Solubility > 288400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036757 -OEChem-10291521012D 28 31 0 1 0 0 0 0 0999 V2000 -0.0120 7.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.7145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0880 -2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 -4.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -5.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 6.0228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2036757 > 1346294 > CHEMBL2036757 > 1346294 > > 3479 > 14760832 > Solubility > 288400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153189 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 4.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 2.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2153189 > 1423874 > CHEMBL2153189 > 1423874 > > 4121 > 14760843 > Solubility > 309000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL111775 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 4.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 6.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 7.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 7.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 7.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 8.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 9.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 10.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 10.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 11.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 12.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 13.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3371 13.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 13.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 12.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 2 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL111775 > 180582 > CHEMBL111775 > 180582 > > 1877 > 14762205 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1951905 -OEChem-10291521012D 40 43 0 1 0 0 0 0 0999 V2000 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 6.0156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 6.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 6.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 7.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -2.9910 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -3.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 27 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 M END > CHEMBL1951905 > 1280896 > CHEMBL1951905 > 1280896 > > 1967 > 14762206 > Solubility > 1513600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778359 -OEChem-10291521012D 36 38 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 5.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 5.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 7.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL1778359 > 1146821 > CHEMBL1778359 > 1146821 > > 2376 > 14759693 > Solubility > 190500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1441042 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 5.1846 3.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 3.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 4.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 3.0872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > CHEMBL1441042 > 864926 > CHEMBL1441042 > 864926 > > 3806 > 14759704 > Solubility > 199500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2172003 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 2.5876 -5.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -4.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -4.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -6.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -6.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.5027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 0.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0804 0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 2.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1250 3.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 1.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.7763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2198 3.2762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 4.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 3.8923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 4.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 5.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 5.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 4.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 22 28 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 3 0 0 0 0 M END > CHEMBL2172003 > 1431503 > CHEMBL2172003 > 1431503 > > 4582 > 14759710 > Solubility > 204200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL192894 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 -3.3558 -3.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 2.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 2.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL192894 > 317090 > CHEMBL192894 > 317090 > > 2053 > 14759713 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL424638 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL424638 > 217931 > CHEMBL424638 > 217931 > > 164 > 14759715 > Solubility > 208900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1422545 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 6.0527 -1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -0.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1422545 > 846429 > CHEMBL1422545 > 846429 > > 661 > 14760858 > Solubility > 331100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL597424 -OEChem-10291521012D 21 23 0 1 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2577 1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 3.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 4.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 3.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 3.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 2.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 3.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 4.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 4.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 6 21 1 0 0 0 0 M END > CHEMBL597424 > 600955 > CHEMBL597424 > 600955 > > 251 > 14760863 > Solubility > 338800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1643200 -OEChem-10291521012D 35 38 0 1 0 0 0 0 0999 V2000 6.0956 4.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 3.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.7112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -3.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1435 -4.9019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -3.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 -2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7717 -1.4893 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 5.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 6.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 7.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 7.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 7.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 4 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > CHEMBL1643200 > 1057752 > CHEMBL1643200 > 1057752 > > 5349 > 14760867 > Solubility > 346700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL72464 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 11.8891 -1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2255 -0.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6026 -0.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 31 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL72464 > 114208 > CHEMBL72464 > 114208 > > 1036 > 14767963 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249584 -OEChem-10291521012D 41 45 0 1 0 0 0 0 0999 V2000 5.3682 -2.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -2.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -3.1137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5303 -3.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -2.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4232 -3.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -3.7762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0646 -5.5173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -3.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -3.9792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1344 -4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -4.9312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5094 0.7344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3755 1.7694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 3.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 3.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 4.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 5.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 4.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 3.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -4.5147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -4.5175 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -5.5161 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 6 14 1 0 0 0 0 14 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 41 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 6 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 6 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 32 40 2 0 0 0 0 40 41 1 0 0 0 0 M END > CHEMBL249584 > 416770 > CHEMBL249584 > 416770 > > 2621 > 14767965 > Solubility > 300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL458997 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 2.6033 -3.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -3.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -4.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 3.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4753 7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 7.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 7.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 32 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL458997 > 514994 > CHEMBL458997 > 514994 > > 4311 > 14767980 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL224769 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 4.0429 6.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 6.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 7.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 7.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 6.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 5.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 4.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 5.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 4.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 3.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 2.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 7.1736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1726 8.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 6.4357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 5 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > CHEMBL224769 > 375887 > CHEMBL224769 > 375887 > > 2517 > 14767981 > Solubility > 400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1445556 -OEChem-10291521012D 22 25 0 0 0 0 0 0 0999 V2000 3.5675 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.1604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6599 0.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 0.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > CHEMBL1445556 > 869440 > CHEMBL1445556 > 869440 > > 1907 > 14767986 > Solubility > 500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL262434 -OEChem-10291521012D 42 46 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2514 0.8267 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 2.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 42 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL262434 > 363060 > CHEMBL262434 > 363060 > > 1986 > 14759722 > Solubility > 213800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL368473 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -1.7355 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -0.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -1.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 -1.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL368473 > 291810 > CHEMBL368473 > 291810 > > 810 > 14759724 > Solubility > 218800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL60066 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 -0.0000 3.0104 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -3.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -3.0229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > CHEMBL60066 > 91844 > CHEMBL60066 > 91844 > > 5445 > 14760874 > Solubility > 354800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL478409 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 10.3893 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 -0.5139 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 0.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 -0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 30 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL478409 > 490120 > CHEMBL478409 > 490120 > > 1214 > 14760880 > Solubility > 363100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL588001 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 0.3457 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -1.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 4.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 5.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 6.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 6.5191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 6.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 3.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 3.5179 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 25 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL588001 > 526798 > CHEMBL588001 > 526798 > > 720 > 14760882 > Solubility > 371500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2171986 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 1.7399 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 4.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6098 -3.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.7664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5150 -3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -3.8824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0302 -4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 -5.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > CHEMBL2171986 > 1431485 > CHEMBL2171986 > 1431485 > > 3662 > 14760894 > Solubility > 389000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL31108 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8574 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2275 -2.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL31108 > 43290 > CHEMBL31108 > 43290 > > 1317 > 14767997 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL202198 -OEChem-10291521012D 39 42 0 1 0 0 0 0 0999 V2000 -6.0636 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5549 -3.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -4.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -3.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -5.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3608 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7684 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7632 -6.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -5.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5379 -3.7226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 37 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 22 34 1 0 0 0 0 17 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL202198 > 338045 > CHEMBL202198 > 338045 > > 1254 > 14768004 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL461914 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 -3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL461914 > 448561 > CHEMBL461914 > 448561 > > 3510 > 14768006 > Solubility > 600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1724349 -OEChem-10291521012D 26 28 0 0 0 0 0 0 0999 V2000 0.8690 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 6.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 6.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 5.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL1724349 > 1105080 > CHEMBL1724349 > 1105080 > > 2756 > 14769583 > Solubility > 18600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL409494 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 2.5924 -5.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -6.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 -7.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 -7.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -7.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -4.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -4.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 6.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 6.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 8.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 7.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 6.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 6.0130 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL409494 > 427771 > CHEMBL409494 > 427771 > > 2036 > 14759548 > Solubility > 112200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2140607 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 1.4600 -1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 -0.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8314 0.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 2.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 1.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -2.4929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7556 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -3.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -4.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 3.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 4.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 5.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 5.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 6.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 0.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.7835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 0.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 0.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 19 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 3 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 4 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL2140607 > 1412558 > CHEMBL2140607 > 1412558 > > 4645 > 14759591 > Solubility > 134900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL515415 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 3.8219 1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2112 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0759 -0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9800 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1824 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 -3.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1731 -4.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -3.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3804 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1641 -1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2457 -3.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2474 -4.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 -3.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL515415 > 458544 > CHEMBL515415 > 458544 > > 3600 > 14768709 > Solubility > 3200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1957366 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8822 -1.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -1.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.0073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 3.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 4.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 4.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3477 2.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 1.8649 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 0.1353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 0.4980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > CHEMBL1957366 > 1282896 > CHEMBL1957366 > 1282896 > > 5025 > 14768712 > Solubility > 3300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086670 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 0.3456 1.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9845 0.8296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 4.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 5.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 7.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 8.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 8.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 7.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 10.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 11.0189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 4.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -3.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 3 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M END > CHEMBL2086670 > 1364325 > CHEMBL2086670 > 1364325 > > 5352 > 14768715 > Solubility > 3400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL211625 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 4.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 4.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 5.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 6.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 7.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 7.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 7.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 6.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL211625 > 354143 > CHEMBL211625 > 354143 > > 2744 > 14770530 > Solubility > 57500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163721 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.4759 2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.9910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1163721 > 644715 > CHEMBL1163721 > 644715 > > 2601 > 14770535 > Solubility > 58900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1095777 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 -0.2564 -8.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -8.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -7.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -6.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -5.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -4.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -5.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -6.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -7.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -8.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -8.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.4993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1282 -1.5004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -1.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 2.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 30 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1095777 > 625589 > CHEMBL1095777 > 625589 > INDACATEROL > 3453 > 14770614 > Solubility > 77600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2153185 -OEChem-10291521012D 30 32 0 0 0 0 0 0 0999 V2000 4.3316 1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -1.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 0.4950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -1.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL2153185 > 1423870 > CHEMBL2153185 > 1423870 > > 4375 > 14760979 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL383246 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -2.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -3.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -2.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -2.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9849 -2.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -4.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -2.9653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL383246 > 347061 > CHEMBL383246 > 347061 > > 3286 > 14760984 > Solubility > 549500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL249697 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -0.8675 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 0.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 1.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL249697 > 413905 > CHEMBL249697 > 413905 > BMS-345541 > 2509 > 14759752 > Solubility > 245500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1381989 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -0.5440 1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 1.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -1.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -2.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.8066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 0.8139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1381989 > 805873 > CHEMBL1381989 > 805873 > > 1908 > 14759759 > Solubility > 251200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940105 -OEChem-10291521012D 33 36 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -2.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -4.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -3.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -5.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -5.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9405 -4.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3524 -5.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7638 -6.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3474 -5.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 -4.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -6.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 29 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 14 28 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL1940105 > 1274956 > CHEMBL1940105 > 1274956 > > 3127 > 14759469 > Solubility > 85100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030451 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.8734 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 3.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 4.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 4.5104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 7.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 7.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 8.5155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9261 7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 6.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 28 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 8 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2030451 > 1342506 > CHEMBL2030451 > 1342506 > > 4073 > 14768024 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL516615 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.4256 2.5451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 -0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -2.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL516615 > 448562 > CHEMBL516615 > 448562 > > 3512 > 14768027 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270280 -OEChem-10291521012D 36 41 0 0 0 0 0 0 0999 V2000 1.7332 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -3.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -1.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -3.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -2.9895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -1.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9318 -1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -0.4624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -4.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -5.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -6.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 -4.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -1.4944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 27 1 0 0 0 0 2 28 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL1270280 > 709521 > CHEMBL1270280 > 709521 > > 4480 > 14768028 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1163486 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 5.0245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > CHEMBL1163486 > 644855 > CHEMBL1163486 > 644855 > > 2782 > 14768030 > Solubility > 800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL414139 -OEChem-10291521012D 38 42 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7938 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 -2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7974 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -3.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -3.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -1.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 2 0 0 0 0 19 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 3 0 0 0 0 M END > CHEMBL414139 > 43524 > CHEMBL414139 > 43524 > > 504 > 14768037 > Solubility > 900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL476577 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 6.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 6.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 6.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 7.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 8.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 7.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 9.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 30 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 12 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL476577 > 490328 > CHEMBL476577 > 490328 > > 3383 > 14759563 > Solubility > 120200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215786 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -3.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL215786 > 358925 > CHEMBL215786 > 358925 > > 497 > 14759565 > Solubility > 120200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163589 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 -1.5783 2.1231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 0.9323 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 2.8860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 27 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 3 0 0 0 0 M END > CHEMBL2163589 > 1427008 > CHEMBL2163589 > 1427008 > > 4369 > 14759570 > Solubility > 123000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1762544 -OEChem-10291521012D 35 38 0 0 0 0 0 0 0999 V2000 7.8104 4.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 3.9823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 4.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -4.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -2.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 4.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 5.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 5.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 4.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 29 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1762544 > 1139838 > CHEMBL1762544 > 1139838 > > 4400 > 14759575 > Solubility > 125900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1704514 -OEChem-10291521012D 25 28 0 1 0 0 0 0 0999 V2000 3.4955 3.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2275 2.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 1.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 3.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 4.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8331 5.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 5.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 4.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL1704514 > 1085245 > CHEMBL1704514 > 1085245 > > 3083 > 14759577 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2164687 -OEChem-10291521012D 32 36 0 1 0 0 0 0 0999 V2000 -0.3669 -1.6980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > CHEMBL2164687 > 1428117 > CHEMBL2164687 > 1428117 > > 4061 > 14759580 > Solubility > 128800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256668 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 2.9695 -2.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.9990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9697 -1.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -3.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 3.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 2.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 4.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 5.5086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 4.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 4.5158 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 27 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL256668 > 437013 > CHEMBL256668 > 437013 > > 2284 > 14768717 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1574150 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -2.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -2.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -4.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -4.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -3.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -2.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -2.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -2.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -4.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -5.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 -4.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -3.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 9 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > CHEMBL1574150 > 998034 > CHEMBL1574150 > 998034 > > 2770 > 14768726 > Solubility > 3500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL373003 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -1.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL373003 > 336888 > CHEMBL373003 > 336888 > > 4514 > 14768741 > Solubility > 3900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669159 -OEChem-10291521012D 37 41 0 0 0 0 0 0 0999 V2000 -2.5981 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1669159 > 1068053 > CHEMBL1669159 > 1068053 > > 5558 > 14768742 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2078875 -OEChem-10291521012D 27 29 0 1 0 0 0 0 0999 V2000 4.4060 -1.5119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 -0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 0.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 1.5563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 3.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 3.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3991 5.4145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 4.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 5.9059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 20 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > CHEMBL2078875 > 1363105 > CHEMBL2078875 > 1363105 > > 3253 > 14770569 > Solubility > 66100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778355 -OEChem-10291521012D 38 40 0 1 0 0 0 0 0999 V2000 6.0843 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1069 5.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 7.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 7.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 5.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 4.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 6.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 7.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 8.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 8.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 26 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M END > CHEMBL1778355 > 1146817 > CHEMBL1778355 > 1146817 > > 2377 > 14760996 > Solubility > 588800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL427245 -OEChem-10291521012D 23 26 0 1 0 0 0 0 0999 V2000 -0.8863 5.3598 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 4.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 3.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 2.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 1.2005 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.3150 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.0024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8370 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 3.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 4.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL427245 > 375597 > CHEMBL427245 > 375597 > > 2024 > 14760999 > Solubility > 616600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL211003 -OEChem-10291521012D 31 33 0 1 0 0 0 0 0999 V2000 -3.4582 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2304 -1.1372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -2.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 29 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL211003 > 346357 > CHEMBL211003 > 346357 > > 3302 > 14761006 > Solubility > 645700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL385049 -OEChem-10291521012D 42 46 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4411 2.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7487 0.2175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 24 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > CHEMBL385049 > 363067 > CHEMBL385049 > 363067 > > 2561 > 14761047 > Solubility > 812800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL175296 -OEChem-10291521012D 12 13 0 0 0 0 0 0 0999 V2000 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -2.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > CHEMBL175296 > 293784 > CHEMBL175296 > 293784 > > 15 > 14761053 > Solubility > 831800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL339670 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 -2.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > CHEMBL339670 > 217121 > CHEMBL339670 > 217121 > > 975 > 14761119 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177610 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 1.3595 -3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.8097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -2.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -3.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -4.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL2177610 > 1438396 > CHEMBL2177610 > 1438396 > > 3916 > 14761121 > Solubility > 1230300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1907763 -OEChem-10291521012D 31 34 0 1 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -3.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -3.5054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.4977 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9397 0.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 3.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 3.2157 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6585 3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 31 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > CHEMBL1907763 > 1248314 > CHEMBL1907763 > 1248314 > > 198 > 14759651 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1503904 -OEChem-10291521012D 21 23 0 0 0 0 0 0 0999 V2000 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1503904 > 927788 > CHEMBL1503904 > 927788 > > 1120 > 14759656 > Solubility > 169800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL134072 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 4.7859 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 3.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 4.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.2532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 3.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.3499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > CHEMBL134072 > 217231 > CHEMBL134072 > 217231 > > 990 > 14759674 > Solubility > 182000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL325639 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 1.5985 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 2.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.1344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -2.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9069 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2725 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6069 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.1734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 27 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL325639 > 194428 > CHEMBL325639 > 194428 > > 908 > 14768774 > Solubility > 4600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325699 -OEChem-10291521012D 30 35 0 1 0 0 0 0 0999 V2000 -2.6402 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.1734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -2.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -3.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -4.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -4.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -3.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -1.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -3.4962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -3.4924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9833 -4.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -5.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -5.0005 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6070 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -3.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL2325699 > 1519880 > CHEMBL2325699 > 1519880 > > 5215 > 14768789 > Solubility > 4900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270671 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 5.2020 5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 5.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL1270671 > 709916 > CHEMBL1270671 > 709916 > > 4018 > 14769301 > Solubility > 5400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1270773 -OEChem-10291521012D 27 30 0 0 0 0 0 0 0999 V2000 8.6712 2.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8037 2.5113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3011 3.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 4.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 4.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 3.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 2.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 4.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 4.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 4.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 26 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > CHEMBL1270773 > 710019 > CHEMBL1270773 > 710019 > > 3993 > 14769309 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL258313 -OEChem-10291521012D 37 40 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5326 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5340 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6627 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7900 -4.5262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL258313 > 438196 > CHEMBL258313 > 438196 > > 3149 > 14769312 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL360120 -OEChem-10291521012D 34 37 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 4.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 6.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 6.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 6.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 5.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -4.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -4.5141 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 -2.5102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > CHEMBL360120 > 305098 > CHEMBL360120 > 305098 > > 555 > 14769313 > Solubility > 5600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL214637 -OEChem-10291521012D 39 42 0 1 0 0 0 0 0999 V2000 -6.0577 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 39 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 38 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 34 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 16 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > CHEMBL214637 > 363081 > CHEMBL214637 > 363081 > > 2329 > 14769316 > Solubility > 5800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1488010 -OEChem-10291521012D 19 21 0 0 0 0 0 0 0999 V2000 -1.0075 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -1.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 1.7335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 2.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 -0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 17 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1488010 > 911894 > CHEMBL1488010 > 911894 > HAPLAMINE > 491 > 14759475 > Solubility > 87100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL384260 -OEChem-10291521012D 30 34 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -3.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -3.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -3.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 30 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 5 14 1 0 0 0 0 14 29 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL384260 > 361377 > CHEMBL384260 > 361377 > > 1085 > 14759490 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940309 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 12.6398 -5.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0045 -4.9849 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2322 -5.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7768 -4.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3692 -4.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7166 -3.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 -2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0920 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7381 -3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3767 -4.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4568 -1.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4703 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8439 -1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 37 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 3 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 17 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > CHEMBL1940309 > 1275162 > CHEMBL1940309 > 1275162 > > 4611 > 14759494 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2152903 -OEChem-10291521012D 36 40 0 1 0 0 0 0 0999 V2000 7.0358 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -1.8159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -1.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -2.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -4.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1601 -3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -3.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -4.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -4.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -3.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -4.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -3.3488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -4.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -5.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 -5.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -6.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -7.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 11 5 1 1 0 0 0 11 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 11 22 1 6 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 3 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL2152903 > 1423585 > CHEMBL2152903 > 1423585 > > 5441 > 14759496 > Solubility > 91200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2325701 -OEChem-10291521012D 26 29 0 0 0 0 0 0 0999 V2000 4.3320 3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 4.0291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 3.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 4.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 4.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 4.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 4.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 4.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 4.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 5.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 6.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 5.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL2325701 > 1519882 > CHEMBL2325701 > 1519882 > > 5073 > 14768061 > Solubility > 1100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL437501 -OEChem-10291521012D 35 36 0 1 0 0 0 0 0999 V2000 5.9800 1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 -0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 0.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8779 -0.2293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.5057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.3732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8882 3.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -1.5216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -2.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 -0.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 3.7382 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7506 2.0032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 3.3681 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.6433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -1.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -2.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -3.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 8 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL437501 > 344540 > CHEMBL437501 > 344540 > > 4372 > 14768744 > Solubility > 4000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL553 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 -4.3316 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 24 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 3 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL553 > 14785 > CHEMBL553 > 14785 > ERLOTINIB > 80 > 14768753 > Solubility > 4200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL271668 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -5.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > CHEMBL271668 > 438039 > CHEMBL271668 > 438039 > > 3301 > 14768754 > Solubility > 4200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL369360 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5071 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -3.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 2.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL369360 > 285568 > CHEMBL369360 > 285568 > > 974 > 14770586 > Solubility > 70800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL235789 -OEChem-10291521012D 28 32 0 0 0 0 0 0 0999 V2000 4.3293 4.5267 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 4.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 4.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 4.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 2.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 3.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0138 3.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 3.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 2.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8269 2.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7183 2.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 4.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 23 28 1 0 0 0 0 M END > CHEMBL235789 > 400853 > CHEMBL235789 > 400853 > > 1583 > 14770597 > Solubility > 74100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL435 -OEChem-10291521012D 17 18 0 0 0 0 0 0 0999 V2000 -1.7350 2.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 0.6356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 1.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 1.5109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 2.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 2.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL435 > 2045 > CHEMBL435 > 2045 > HYDROCHLOROTHIAZIDE > 521 > 14761027 > Solubility > 741300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2178945 -OEChem-10291521012D 30 32 0 1 0 0 0 0 0999 V2000 2.6001 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 3.0092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8093 2.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 3.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 4.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 4.8907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0291 5.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 6.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 6.4184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 7.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 1.0053 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 12 30 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 27 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL2178945 > 1439745 > CHEMBL2178945 > 1439745 > > 5007 > 14761030 > Solubility > 758600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1532274 -OEChem-10291521012D 16 17 0 0 0 0 0 0 0999 V2000 -1.3660 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > CHEMBL1532274 > 956158 > CHEMBL1532274 > 956158 > > 1651 > 14761041 > Solubility > 794300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1888988 -OEChem-10291521012D 19 20 0 0 0 0 0 0 0999 V2000 -5.6473 0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 0.2302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 -1.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -3.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -2.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > CHEMBL1888988 > 1229559 > CHEMBL1888988 > 1229559 > > 3796 > 14761077 > Solubility > 912000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL238461 -OEChem-10291521012D 24 25 0 0 0 0 0 0 0999 V2000 -1.7320 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 2.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 2.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -0.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL238461 > 405577 > CHEMBL238461 > 405577 > MYCOPHENOLIC HYDROXAMIC ACID > 287 > 14761084 > Solubility > 1000000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036778 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8525 0.6702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -0.6184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8336 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1556 -1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -2.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 -0.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 -0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1235 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7405 -1.0983 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4176 0.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 0.7888 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL2036778 > 1346316 > CHEMBL2036778 > 1346316 > > 3448 > 14761093 > Solubility > 1047100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940111 -OEChem-10291521012D 39 43 0 0 0 0 0 0 0999 V2000 4.1753 -8.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -7.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -7.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -8.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -8.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 -7.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 -6.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -5.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -4.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -4.8219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -3.2039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -2.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -5.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -4.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -6.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 39 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 36 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 25 35 2 0 0 0 0 35 36 1 0 0 0 0 14 37 1 0 0 0 0 37 38 2 0 0 0 0 7 39 1 0 0 0 0 M END > CHEMBL1940111 > 1274962 > CHEMBL1940111 > 1274962 > > 3309 > 14759607 > Solubility > 141300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2163586 -OEChem-10291521012D 35 39 0 1 0 0 0 0 0999 V2000 0.0722 2.6482 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 1.9984 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 1.3921 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 -0.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9434 -0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -1.5367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3118 -3.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -1.6839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1608 -3.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 -1.6429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8687 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5491 -3.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5296 -2.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1188 -0.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 1 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > CHEMBL2163586 > 1427005 > CHEMBL2163586 > 1427005 > > 4367 > 14759611 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2036756 -OEChem-10291521012D 34 37 0 1 0 0 0 0 0999 V2000 -0.0120 7.0177 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 5.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0764 -1.0582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -3.7145 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7851 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -5.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -6.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -7.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -7.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -8.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -9.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 -8.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -7.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -2.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 5.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 6.0228 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 33 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 29 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 29 1 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 5 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2036756 > 1346293 > CHEMBL2036756 > 1346293 > > 3441 > 14759615 > Solubility > 144500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL477568 -OEChem-10291521012D 31 34 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > CHEMBL477568 > 490122 > CHEMBL477568 > 490122 > > 2738 > 14759616 > Solubility > 147900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL406 -OEChem-10291521012D 24 26 0 1 0 0 0 0 0999 V2000 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0028 2.2680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 3.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 2.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 3.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 4.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 5.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 5.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 6.8161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 5.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 6.4074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 5.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 7.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9574 7.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M END > CHEMBL406 > 619 > CHEMBL406 > 619 > INDAPAMIDE > 1384 > 14759619 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1580660 -OEChem-10291521012D 23 25 0 0 0 0 0 0 0999 V2000 4.0845 -2.7089 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -0.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 1.2098 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 0.5895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 1.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.5426 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 -0.8079 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 -2.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -2.0716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > CHEMBL1580660 > 1004544 > CHEMBL1580660 > 1004544 > > 579 > 14759620 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1582947 -OEChem-10291521012D 21 23 0 1 0 0 0 0 0999 V2000 -3.3558 -3.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -3.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 2.5428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3126 3.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 4.0866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 5.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 4.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 3.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 20 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > CHEMBL1582947 > 1006831 > CHEMBL1582947 > 1006831 > > 1004 > 14770635 > Solubility > 81300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2177155 -OEChem-10291521012D 36 39 0 0 0 0 0 0 0999 V2000 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -4.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -6.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -6.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -7.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -8.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -9.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -7.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -6.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -8.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -9.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -7.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -8.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 -7.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -8.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 -9.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -9.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -9.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -4.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 -3.6447 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -5.3709 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -5.0129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 14 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > CHEMBL2177155 > 1437937 > CHEMBL2177155 > 1437937 > > 1931 > 14769330 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1444771 -OEChem-10291521012D 18 20 0 0 0 0 0 0 0999 V2000 3.8122 1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 0.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -0.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 1.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1444771 > 868655 > CHEMBL1444771 > 868655 > > 219 > 14769333 > Solubility > 6200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL73189 -OEChem-10291521012D 24 27 0 0 0 0 0 0 0999 V2000 4.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 4.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 5.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 6.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 6.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 7.0323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 5.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 24 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > CHEMBL73189 > 114402 > CHEMBL73189 > 114402 > > 509 > 14769339 > Solubility > 6500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1539144 -OEChem-10291521012D 15 15 0 0 0 0 0 0 0999 V2000 -3.4670 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 M END > CHEMBL1539144 > 963028 > CHEMBL1539144 > 963028 > > 1000 > 14759501 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL215322 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -6.0636 1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1961 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.4929 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.3345 2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 2.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 3.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -0.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 -1.2085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 -0.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.2430 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.4131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -3.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -2.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 38 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 37 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 33 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 15 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL215322 > 363080 > CHEMBL215322 > 363080 > > 2196 > 14759503 > Solubility > 93300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL397434 -OEChem-10291521012D 17 19 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > CHEMBL397434 > 385672 > CHEMBL397434 > 385672 > > 1536 > 14759511 > Solubility > 95500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2010843 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 5.7913 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -2.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7912 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7911 -2.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -2.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7913 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -3.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -2.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2913 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -3.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2964 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 -3.8230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3895 -4.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3404 -4.3193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3375 -3.3178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3848 -3.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEMBL2010843 > 1331886 > CHEMBL2010843 > 1331886 > > 5155 > 14769436 > Solubility > 9800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL63560 -OEChem-10291521012D 29 30 0 1 0 0 0 0 0999 V2000 3.3109 1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8134 1.9940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3160 2.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 2.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 1.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0014 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -0.5418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 1.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2805 1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 2.8388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 1.0980 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 2.4607 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > CHEMBL63560 > 102911 > CHEMBL63560 > 102911 > (R)-BICALUTAMIDE > 3022 > 14769450 > Solubility > 10200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL394527 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 5.2171 3.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 3.7600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9826 2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 4.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -2.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -3.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -4.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 -5.9115 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 -4.1442 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 -3.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -2.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL394527 > 394057 > CHEMBL394527 > 394057 > > 2764 > 14769457 > Solubility > 10700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1561012 -OEChem-10291521012D 15 16 0 0 0 0 0 0 0999 V2000 -4.0246 2.2101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 -0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -0.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -1.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 0.3086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.9518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.5908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > CHEMBL1561012 > 984896 > CHEMBL1561012 > 984896 > > 3054 > 14759627 > Solubility > 151400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1940316 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 0.9850 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -4.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -5.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -5.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -6.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -6.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -6.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -7.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -5.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -5.7114 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3421 -5.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2276 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0653 -6.4618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 -6.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1091 -7.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -6.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 -4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -3.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 15 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL1940316 > 1275169 > CHEMBL1940316 > 1275169 > > 4460 > 14759628 > Solubility > 154900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL477786 -OEChem-10291521012D 32 35 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 6.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 7.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 8.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 9.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 9.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 10.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 32 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > CHEMBL477786 > 490194 > CHEMBL477786 > 490194 > > 3072 > 14759631 > Solubility > 158500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL205133 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 1.5883 -0.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 1.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 2.1968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -2.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -3.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -3.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -2.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 -2.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9087 -1.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -3.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -2.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 -1.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 28 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > CHEMBL205133 > 340687 > CHEMBL205133 > 340687 > > 2437 > 14759639 > Solubility > 162200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1459582 -OEChem-10291521012D 16 18 0 0 0 0 0 0 0999 V2000 7.2909 -0.5076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > CHEMBL1459582 > 883466 > CHEMBL1459582 > 883466 > > 767 > 14769594 > Solubility > 20000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1796280 -OEChem-10291521012D 24 26 0 0 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -2.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -3.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -4.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -4.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -5.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -5.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -5.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 -7.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -7.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > CHEMBL1796280 > 1159328 > CHEMBL1796280 > 1159328 > > 3825 > 14769599 > Solubility > 20400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1089517 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4612 -5.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -4.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 -3.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -2.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -3.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -4.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -5.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -6.7880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -7.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -3.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 28 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 27 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 26 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL1089517 > 621398 > CHEMBL1089517 > 621398 > > 3208 > 14769610 > Solubility > 21900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1082152 -OEChem-10291521012D 30 33 0 1 0 0 0 0 0999 V2000 3.0028 2.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 -1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9548 -1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 -3.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -2.8856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -2.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4048 -1.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -2.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 -2.5975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2365 -2.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5411 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4569 -3.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 12 1 0 0 0 0 12 23 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 4 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > CHEMBL1082152 > 612900 > CHEMBL1082152 > 612900 > > 4474 > 14768765 > Solubility > 4400 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL496574 -OEChem-10291521012D 29 32 0 0 0 0 0 0 0999 V2000 4.3316 6.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 5.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 5.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 5.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 29 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 10 29 1 0 0 0 0 M END > CHEMBL496574 > 495023 > CHEMBL496574 > 495023 > > 3699 > 14769369 > Solubility > 7200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL280713 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 13.3952 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4007 2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8127 3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9942 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5810 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1785 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1790 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9947 1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4079 2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4133 2.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9105 1.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9309 1.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7412 2.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 4.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 3.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 2.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 2.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 33 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > CHEMBL280713 > 22477 > CHEMBL280713 > 22477 > > 815 > 14769376 > Solubility > 7800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1778360 -OEChem-10291521012D 36 39 0 1 0 0 0 0 0999 V2000 6.2109 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2109 1.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8252 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 3.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 5.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 6.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 5.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 6.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 7.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 8.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 4.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 3.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 24 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M END > CHEMBL1778360 > 1146822 > CHEMBL1778360 > 1146822 > > 2201 > 14759531 > Solubility > 104700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL445162 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 5.2020 5.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 4.5077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 3.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8349 5.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -3.5057 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -3.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -0.5148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 27 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 9 28 1 0 0 0 0 M END > CHEMBL445162 > 425898 > CHEMBL445162 > 425898 > > 3696 > 14770388 > Solubility > 30200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809050 -OEChem-10291521012D 32 36 0 0 0 0 0 0 0999 V2000 4.3335 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9453 0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9232 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2110 2.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8890 1.2824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5742 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5912 0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5872 2.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > CHEMBL1809050 > 1166751 > CHEMBL1809050 > 1166751 > > 4681 > 14770391 > Solubility > 30900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164745 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -3.4707 -2.9989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 5.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 2.0148 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 2.0266 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 1.0207 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 28 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 22 28 1 0 0 0 0 M END > CHEMBL1164745 > 644712 > CHEMBL1164745 > 644712 > > 2600 > 14769466 > Solubility > 11000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2030449 -OEChem-10291521012D 28 30 0 0 0 0 0 0 0999 V2000 -0.8734 3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 3.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 3.0091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2013 4.0091 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 4.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 5.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -3.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 8 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2030449 > 1342504 > CHEMBL2030449 > 1342504 > > 3941 > 14769469 > Solubility > 11200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL257477 -OEChem-10291521012D 38 41 0 1 0 0 0 0 0999 V2000 -5.1948 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -2.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 -2.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4983 -1.1312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 38 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 37 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 26 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > CHEMBL257477 > 438000 > CHEMBL257477 > 438000 > > 3364 > 14769472 > Solubility > 11200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2086682 -OEChem-10291521012D 29 31 0 0 0 0 0 0 0999 V2000 0.0014 5.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 4.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 2.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -4.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -5.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -6.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -5.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -7.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -8.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -7.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -6.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -6.0028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 -2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -1.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 29 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > CHEMBL2086682 > 1364337 > CHEMBL2086682 > 1364337 > > 5394 > 14769479 > Solubility > 11500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL271012 -OEChem-10291521012D 25 27 0 1 0 0 0 0 0999 V2000 1.2340 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -3.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -3.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -0.5024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEMBL271012 > 437627 > CHEMBL271012 > 437627 > > 2328 > 14769383 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL397237 -OEChem-10291521012D 26 28 0 1 0 0 0 0 0999 V2000 1.2340 3.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2340 2.1478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 3.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 -2.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -3.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -4.5037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.5089 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 26 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEMBL397237 > 395324 > CHEMBL397237 > 395324 > > 2280 > 14769384 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL182407 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8653 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -2.5090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 0.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 3.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 3.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 3.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 3 0 0 0 0 4 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL182407 > 306661 > CHEMBL182407 > 306661 > > 2506 > 14769388 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL256784 -OEChem-10291521012D 37 41 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -4.5965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -3.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 -3.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 -2.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5381 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 -0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -0.0734 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 31 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 19 31 1 0 0 0 0 13 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > CHEMBL256784 > 424660 > CHEMBL256784 > 424660 > > 3864 > 14769389 > Solubility > 8100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1809191 -OEChem-10291521012D 31 35 0 0 0 0 0 0 0999 V2000 9.6205 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9366 -1.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9162 -1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2729 -0.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5850 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9180 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 -1.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 3.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 3.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 4.1798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 3.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9816 2.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9221 3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 31 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > CHEMBL1809191 > 1166893 > CHEMBL1809191 > 1166893 > > 3284 > 14769395 > Solubility > 8500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL430407 -OEChem-10291521012D 38 42 0 1 0 0 0 0 0999 V2000 -0.4983 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.9974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5011 -2.8636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 -3.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7982 -3.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -3.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8101 -1.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 -2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -2.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -3.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -5.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -5.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 30 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 29 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > CHEMBL430407 > 438089 > CHEMBL430407 > 438089 > > 3296 > 14770405 > Solubility > 31600 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL519422 -OEChem-10291521012D 25 27 0 0 0 0 0 0 0999 V2000 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 5.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 6.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 6.0065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 7.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 25 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > CHEMBL519422 > 453025 > CHEMBL519422 > 453025 > > 3612 > 14770423 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1164652 -OEChem-10291521012D 22 24 0 0 0 0 0 0 0999 V2000 2.8360 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 -2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -2.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.0353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 3.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 22 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > CHEMBL1164652 > 645094 > CHEMBL1164652 > 645094 > > 2026 > 14770428 > Solubility > 35500 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1323485 -OEChem-10291521012D 18 19 0 0 0 0 0 0 0999 V2000 3.4648 0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 4.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 5.4975 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 3.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 2.5026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 -0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 1.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > CHEMBL1323485 > 747369 > CHEMBL1323485 > 747369 > > 2786 > 14769490 > Solubility > 12000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL401874 -OEChem-10291521012D 33 37 0 0 0 0 0 0 0999 V2000 -0.8674 -4.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 -3.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -2.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 -0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -1.8263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -1.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4171 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 -3.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -3.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4264 -2.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9268 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 1.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 2.6661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 27 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > CHEMBL401874 > 426939 > CHEMBL401874 > 426939 > > 1113 > 14769502 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2331605 -OEChem-10291521012D 34 38 0 1 0 0 0 0 0999 V2000 4.5621 3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.0110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8462 3.7797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 2.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 1.5087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0600 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 2.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7361 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -3.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4561 -2.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 11 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 13 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > CHEMBL2331605 > 1526000 > CHEMBL2331605 > 1526000 > > 4108 > 14769504 > Solubility > 12900 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL379601 -OEChem-10291521012D 28 30 0 1 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 -3.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -1.5094 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -0.4939 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0029 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -3.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -3.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -3.5038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > CHEMBL379601 > 346338 > CHEMBL379601 > 346338 > > 3049 > 14769511 > Solubility > 13200 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1669155 -OEChem-10291521012D 40 45 0 0 0 0 0 0 0999 V2000 -1.5981 -0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -3.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -1.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -0.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -4.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -5.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -6.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 -7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -8.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -8.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5921 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -6.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -6.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -8.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -7.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -9.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -9.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -9.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 0.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 40 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 7 21 1 0 0 0 0 21 31 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > CHEMBL1669155 > 1068049 > CHEMBL1669155 > 1068049 > > 5077 > 14770432 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL114 -OEChem-10291521012D 55 59 0 1 0 0 0 0 0999 V2000 3.8420 -3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -2.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -2.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -1.7112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 -1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4662 0.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7346 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7441 2.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3588 2.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 2.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 3.4967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3642 3.5021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 4.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 5.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 6.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 6.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 6.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 3.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 4.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 5.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 4.3494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8634 3.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 4.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 3.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8595 2.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 3.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 5.3494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7427 5.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6061 5.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 6.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 7.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6286 8.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 8.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 9.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 10.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 9.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 8.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 8.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 7.3540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 55 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 54 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > CHEMBL114 > 17169 > CHEMBL114 > 17169 > SAQUINAVIR > 3716 > 14770436 > Solubility > 36300 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL1889452 -OEChem-10291521012D 20 22 0 1 0 0 0 0 0999 V2000 4.3394 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.0022 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6012 0.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 2.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 2.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 3.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -1.5046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3408 -1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > CHEMBL1889452 > 1230023 > CHEMBL1889452 > 1230023 > > 702 > 14770456 > Solubility > 40700 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL2 -OEChem-10291521012D 28 31 0 0 0 0 0 0 0999 V2000 -0.8704 2.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.0023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 2.5138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 3.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 2.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 2.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 4.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 4.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4434 5.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 5.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 4.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 7 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > CHEMBL2 > 97 > CHEMBL2 > 97 > PRAZOSIN > 741 > 14769533 > Solubility > 14800 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL185328 -OEChem-10291521012D 30 33 0 0 0 0 0 0 0999 V2000 0.8794 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -4.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7381 -4.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 3.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -4.5102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -5.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -7.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -7.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 -7.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -7.5205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -6.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > CHEMBL185328 > 310146 > CHEMBL185328 > 310146 > > 175 > 14769540 > Solubility > 15100 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$ CHEMBL233656 -OEChem-10291521012D 27 30 0 1 0 0 0 0 0999 V2000 1.7538 4.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.0073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6039 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -0.5122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -0.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 -0.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1656 -1.7515 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 -2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -2.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 -1.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > CHEMBL233656 > 394048 > CHEMBL233656 > 394048 > > 2014 > 14768611 > Solubility > 2000 > nM > 1369279 > CHEMBL3301364 > P > 27 > AstraZeneca Deposited Data > CHEMBL612558 > 84147 > CHEMBL3301361 $$$$