Quinazoline RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.1096 -1.2875 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -0.4235 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 0.9534 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.4598 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.5774 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 0.9977 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 0.1627 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 -1.1419 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.6715 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.8102 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 -2.3626 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -0.8318 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 1.6280 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 2.5361 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 2.0533 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -1.8393 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 11 1 0 2 12 1 0 3 13 1 0 4 14 1 0 6 15 1 0 8 16 1 0 M END > (1) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (1) 10.1006/abbi.1995.1320 > (1) 1 > (1) 6 > (1) 8 $$$$ 6-Aminoquinazoline RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 0.0049 -1.6072 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.2611 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 0.0177 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 0.3549 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 0.9373 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 0.5799 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 1.4452 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 1.1134 -0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -0.1412 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.0683 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.7013 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.6110 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -2.0082 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 1.2905 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -0.3057 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.9384 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 2.4645 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -0.4380 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 1 12 1 0 2 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 7 17 1 0 9 18 1 0 M END > (2) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (2) 10.1006/abbi.1995.1320 > (2) 2 > (2) 7 > (2) 9 $$$$ 6-Nitroquinazoline RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 -0.0335 1.5907 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.2171 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -0.0616 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 -0.4667 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 0.3582 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -1.6104 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -0.9573 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -0.5551 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6596 -1.3722 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -0.9973 -0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 0.2473 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 1.1284 0.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 0.7244 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 2.5874 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 1.9324 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.9564 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -2.3843 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 0.5754 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 8 2 0 8 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 1 14 1 0 2 15 1 0 7 16 1 0 9 17 1 0 11 18 1 0 M CHG 2 4 1 5 -1 M END > (3) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (3) 10.1006/abbi.1995.1320 > (3) 3 > (3) 9 > (3) 11 $$$$ 7-Aminoquinazoline RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 0.7551 -1.0779 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -0.1347 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -0.5270 -0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 1.2035 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 1.5909 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 0.6248 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 0.9209 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 0.0022 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -1.2568 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -1.6672 -0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.7249 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 -2.1272 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -1.4931 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 0.1537 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 1.9553 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 2.6388 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 1.9390 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -2.0202 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 2 0 6 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 1 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 7 17 1 0 9 18 1 0 M END > (4) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (4) 10.1006/abbi.1995.1320 > (4) 4 > (4) 7 > (4) 9 $$$$ 2-Methylquinazoline RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 -1.3208 -1.4472 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -1.0206 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 0.3383 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 1.2632 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 0.8172 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 1.6679 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 1.2501 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 -0.0805 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 -0.5857 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -0.9961 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.5461 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -2.5120 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 -1.7537 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 0.6745 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.3257 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 2.7466 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0784 0.1337 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -0.7411 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 -1.5343 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 11 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 1 12 1 0 2 13 1 0 3 14 1 0 4 15 1 0 6 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 M END > (5) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (5) 10.1006/abbi.1995.1320 > (5) 5 > (5) 6 > (5) 0 $$$$ Quinazoline_Beedham_Q6 RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 -3.8230 -1.2024 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -0.8716 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 0.2876 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 1.1101 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 0.7631 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 1.5239 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 1.1994 -0.8667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 0.0612 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -0.7534 0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.4000 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -0.3553 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 0.3255 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.0893 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -1.4199 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -1.8231 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -0.8506 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 0.5012 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 0.8825 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -2.1115 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 -1.5228 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 0.5482 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 2.0163 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 2.4470 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -1.2761 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 1.2605 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.2361 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -1.1969 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 1.2425 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 1.9400 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 1 19 1 0 2 20 1 0 3 21 1 0 4 22 1 0 6 23 1 0 11 24 1 0 12 25 1 0 14 26 1 0 16 27 1 0 17 28 1 0 18 29 1 0 M END > (6) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (6) 10.1006/abbi.1995.1320 > (6) 6 > (6) 6 > (6) 0 $$$$ Quinazoline_Beedham_Q7 RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 -2.6044 0.7677 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 1.3854 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 0.6615 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -0.6638 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -1.2436 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 -0.5294 0.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 -1.1647 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.9523 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -1.8584 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.6120 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 0.1814 1.1167 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.3978 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -0.4941 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 1.5377 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 1.7973 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 0.9034 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -0.2463 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 1.3024 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 2.4280 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 1.1318 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2935 -1.2401 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 -2.2723 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2939 -0.7232 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -2.2314 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -2.3648 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 2.2466 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 2.6973 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 1.1017 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -0.9433 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 11 1 0 9 10 1 0 10 13 2 0 11 12 2 0 12 13 1 0 12 14 1 0 13 17 1 0 14 15 2 0 15 16 1 0 16 17 2 0 1 18 1 0 2 19 1 0 3 20 1 0 4 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 10 25 1 0 14 26 1 0 15 27 1 0 16 28 1 0 17 29 1 0 M CHG 1 6 1 M END > (7) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (7) 10.1006/abbi.1995.1320 > (7) 7 > (7) 10 > (7) 0 $$$$ Quinazoline_Beedham_Q8 RDKit 3D 27 28 0 0 1 0 0 0 0 0999 V2000 3.2804 0.3652 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -0.9593 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -1.7389 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -1.1877 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.1600 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.8349 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.2298 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 -0.9495 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -0.6322 2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -0.0743 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 -0.4660 -1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 2.1350 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 2.7536 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 2.2149 0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 0.9371 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.9719 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 -1.3731 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -2.7738 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.8339 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 1.0106 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -1.2268 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -1.8439 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.2492 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -0.8799 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 0.8168 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -0.5293 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 3.7897 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 15 1 0 5 6 1 0 6 7 1 0 6 12 2 0 7 8 1 0 7 10 1 0 8 9 1 0 10 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 4 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 13 27 1 0 M END > (8) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (8) 10.1006/abbi.1995.1320 > (8) 8 > (8) 13 > (8) 0 $$$$ Quinazoline_Beedham_Q9 RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 4.0504 0.0535 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -0.5064 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -0.7106 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -0.3675 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 0.1754 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 0.5475 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 1.1522 -1.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 1.3253 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 0.9671 -2.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 0.4080 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 0.3019 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 1.2451 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 0.9126 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5937 -0.5002 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -1.4286 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -1.0924 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 0.2275 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -0.7657 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -1.1251 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.4998 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 1.8002 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 1.2061 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 2.2684 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.9905 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 1.6414 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.9161 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 -0.4604 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -2.4703 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -1.3387 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -1.7944 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -1.2465 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 8 21 1 0 12 22 1 0 12 23 1 0 13 24 1 0 13 25 1 0 14 26 1 0 14 27 1 0 15 28 1 0 15 29 1 0 16 30 1 0 16 31 1 0 M END > (9) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (9) 10.1006/abbi.1995.1320 > (9) 9 > (9) 8 > (9) 0 $$$$ Quinazoline_Beedham_Q10 RDKit 3D 52 55 0 0 1 0 0 0 0 0999 V2000 -6.7351 1.4059 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 2.5179 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 2.6620 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 1.6998 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 0.5815 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -0.4407 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 -1.5175 -0.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0057 -1.5469 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -0.6148 -1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 0.4311 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.3834 0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 -1.6641 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4629 -1.4158 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 -0.6575 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 0.2148 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.7342 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5665 -1.6420 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -0.9864 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -0.1200 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.2320 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.1819 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -0.0051 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2049 -0.3881 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 -0.8163 1.0766 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -2.2526 1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -0.0677 2.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6358 1.2908 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 3.2562 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 3.5104 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 1.8057 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -2.4113 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -2.2794 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -2.2234 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.3642 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -0.8126 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 0.0027 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 1.0632 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -0.3616 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 1.3816 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 1.3515 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -2.2571 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -2.3331 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -0.4085 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -1.7636 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 1.8570 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.7146 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 1.1525 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 2.1213 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -0.8704 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 0.2355 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 -1.2502 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 0.4502 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 24 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 1 27 1 0 2 28 1 0 3 29 1 0 4 30 1 0 8 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 20 45 1 0 20 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 M END > (10) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (10) 10.1006/abbi.1995.1320 > (10) 10 > (10) 8 > (10) 0 $$$$ Quinazoline_Beedham_Q11 RDKit 3D 56 59 0 0 1 0 0 0 0 0999 V2000 6.3437 0.0992 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 -1.2683 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -1.6792 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 -2.9701 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -3.9909 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -0.7088 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 0.6798 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 1.7280 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 3.0161 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 3.2629 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 2.3545 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 1.0765 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.4906 0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 2.4588 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 2.0449 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 2.0797 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 1.6139 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 0.7753 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 1.3658 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -0.1499 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.8025 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -0.8659 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 -2.0023 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4334 -1.8192 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 -1.7605 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 -0.4394 1.1806 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 -0.6369 2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 0.8162 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 0.4097 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -1.9733 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 -3.9467 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -4.9576 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -3.9382 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -1.0384 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 4.3037 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 3.4682 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 2.4930 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 2.7230 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 1.0444 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 3.1362 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 1.0672 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 2.5070 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -0.1667 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 0.5191 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 1.5893 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 1.8227 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -0.3980 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 -0.6158 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.0640 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 0.0917 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 -2.0626 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -2.9581 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 -0.9010 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 -2.6510 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6225 -2.6945 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9773 -1.5773 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 7 12 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 26 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 2 0 1 29 1 0 2 30 1 0 5 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 10 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 M END > (11) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (11) 10.1006/abbi.1995.1320 > (11) 11 > (11) 10 > (11) 0 $$$$ Quinazoline_Beedham_Q12 RDKit 3D 56 59 0 0 1 0 0 0 0 0999 V2000 6.5608 0.0619 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -1.1640 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 -1.9314 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8112 -1.4296 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -1.6894 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -0.9978 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 0.2358 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 1.0085 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 2.2045 -1.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.6099 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 1.9478 -0.8369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 0.7725 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7597 0.5393 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 -0.4474 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.1248 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.0982 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 0.9319 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 1.5786 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -0.8261 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 0.0981 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 -0.7308 0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -0.9674 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 -0.1371 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7307 1.1762 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 0.9698 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -0.5097 1.8209 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 -1.6049 2.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -0.2097 2.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 0.5061 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9649 -0.4777 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 -2.1523 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0173 -1.3351 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -2.6365 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -1.4115 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 3.5706 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -1.2220 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 0.0427 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -1.8178 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -1.7252 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 0.4279 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 0.4407 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 1.7225 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 2.2392 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 2.1953 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -1.6056 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -1.3472 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 0.8286 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.6801 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -0.7329 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 -2.0347 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 0.0653 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 -0.7266 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 1.7502 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6327 1.7928 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8577 1.8263 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3414 0.8702 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 1 2 1 0 2 3 1 0 2 5 2 0 3 4 1 0 5 6 1 0 6 7 2 0 7 12 1 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 18 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 1 0 20 21 1 0 21 26 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 2 0 1 29 1 0 4 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 10 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 22 49 1 0 22 50 1 0 23 51 1 0 23 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 M END > (12) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (12) 10.1006/abbi.1995.1320 > (12) 12 > (12) 10 > (12) 0 $$$$ Quinazoline_Beedham_Q14 RDKit 3D 44 46 0 0 1 0 0 0 0 0999 V2000 -5.5511 1.8514 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0455 3.1312 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 3.2769 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 2.1398 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 0.8346 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -0.3764 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -1.5668 0.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7784 -1.5561 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 -0.4784 1.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 0.7034 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -0.4088 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 0.1831 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 -0.8618 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -1.4716 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.3745 -1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -1.5151 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -0.7990 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -1.3007 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.5361 -0.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -0.9510 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 0.2908 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 0.9728 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 1.7461 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 4.0049 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 4.2662 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 2.2691 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2501 -2.5186 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 0.5887 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 1.0140 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -0.4064 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -1.6646 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 -2.5327 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -0.4180 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 -2.1543 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -1.4964 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 -2.4849 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -2.3439 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -1.2356 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2931 -1.3142 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 0.0460 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 0.9811 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 0.3022 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 1.3087 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9267 1.8549 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 17 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 1 23 1 0 2 24 1 0 3 25 1 0 4 26 1 0 8 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 16 35 1 0 16 36 1 0 18 37 1 0 18 38 1 0 20 39 1 0 21 40 1 0 21 41 1 0 22 42 1 0 22 43 1 0 22 44 1 0 M END > (13) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (13) 10.1006/abbi.1995.1320 > (13) 13 > (13) 8 > (13) 0 $$$$ Quinazoline_Beedham_Q13 RDKit 3D 60 63 0 0 1 0 0 0 0 0999 V2000 5.7542 0.4876 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -0.6272 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8692 -1.3167 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0768 -1.0281 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -1.0761 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 -2.1555 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 -2.3429 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.4351 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 0.7044 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.4328 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 2.4499 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 2.7723 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 2.1801 1.8815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.1493 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 1.1471 0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 1.2011 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 2.1054 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.6256 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 0.9217 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 1.4265 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 0.7369 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.5059 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -0.3983 0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 0.0468 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -0.1190 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8192 -1.2146 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9417 -2.4448 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -2.0766 -0.0069 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.6933 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -2.3409 -1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 0.8748 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4365 -0.0230 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 -1.1600 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 -1.7401 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -2.8809 -3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0932 -2.9709 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -1.3928 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -0.8418 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 3.5955 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 1.5879 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 0.1910 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 3.1182 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 2.1916 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 2.5240 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 1.0873 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 -0.1631 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 0.9144 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 2.5023 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -0.2171 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 1.2302 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.4711 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7018 0.0855 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 -0.5397 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 1.0896 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0816 -0.3158 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 0.8302 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8739 -1.5034 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 -0.8028 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -3.1826 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -2.9046 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 1 2 1 0 2 3 1 0 2 5 2 0 3 4 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 2 0 9 14 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 20 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 21 1 0 19 20 1 0 21 22 1 0 22 23 1 0 23 28 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 1 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 7 35 1 0 7 36 1 0 7 37 1 0 8 38 1 0 12 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 22 52 1 0 24 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 M END > (14) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (14) 10.1006/abbi.1995.1320 > (14) 14 > (14) 12 > (14) 0 $$$$ Quinazoline_Beedham_Q15 RDKit 3D 31 34 0 0 1 0 0 0 0 0999 V2000 -4.4191 1.0037 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 -0.1176 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -0.9155 -2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -0.5944 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.5284 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 0.9569 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 2.0916 0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 2.7914 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 2.4580 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 1.3476 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.1737 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.1505 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -1.9519 0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.4195 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -2.2565 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -1.7637 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -0.4249 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 0.4210 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.0811 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 0.7870 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 1.9425 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 1.6366 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -0.3504 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -1.7771 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -1.2161 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 3.7096 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 -1.5274 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -3.3001 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -2.4263 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.0404 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 1.4653 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 20 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 1 22 1 0 2 23 1 0 3 24 1 0 4 25 1 0 8 26 1 0 12 27 1 0 15 28 1 0 16 29 1 0 17 30 1 0 18 31 1 0 M END > (15) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (15) 10.1006/abbi.1995.1320 > (15) 15 > (15) 8 > (15) 0 $$$$ Phthalazine RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.3753 1.6166 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 1.1865 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -0.1425 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -1.0078 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -0.6111 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.5170 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 -1.0554 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 0.3093 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.2171 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 0.7630 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.6915 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.0497 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -2.5856 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -1.7612 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 0.6672 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 2.2790 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 10 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 11 1 0 4 12 1 0 6 13 1 0 7 14 1 0 8 15 1 0 9 16 1 0 M END > (16) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (16) 10.1006/abbi.1995.1320 > (16) 16 > (16) 1, 4 > (16) 0 $$$$ 1-Clorophthalazine RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.7718 -1.1958 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -0.4325 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.9175 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5149 1.4692 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 3.1893 -0.2544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 0.7241 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 1.2620 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 0.4310 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -0.9489 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -1.5006 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -0.6738 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -2.2633 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.3379 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 0.8634 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -1.5966 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -2.5829 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 11 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 1 12 1 0 7 13 1 0 8 14 1 0 9 15 1 0 10 16 1 0 M END > (17) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (17) 10.1006/abbi.1995.1320 > (17) 17 > (17) 1 > (17) 0 $$$$ 1-Cl-67-DiMeO-phthalazine RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.8630 -1.5371 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -1.0839 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.2278 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 1.0541 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 2.6755 -0.9530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 0.6370 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 1.4721 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 0.9472 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 1.7728 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -0.3977 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -0.8426 0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.2424 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.7286 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 -2.5957 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 2.5302 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 1.1994 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -1.7939 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -2.2943 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 13 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 1 14 1 0 7 15 1 0 9 16 1 0 11 17 1 0 12 18 1 0 M END > (18) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (18) 10.1006/abbi.1995.1320 > (18) 18 > (18) 1 > (18) 0 $$$$ 1-Ethoxyphthalazine RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -1.1357 -2.2105 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 -2.5152 -0.2417 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -1.5225 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.2490 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 0.7583 0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 0.3327 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 0.2963 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 0.1105 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.4284 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 1.7074 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 0.6793 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -0.6286 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -0.9204 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -3.0578 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 1.0849 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -0.6162 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 1.2656 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -0.4467 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 0.0547 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 2.2450 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 2.7276 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 0.8957 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 -1.4195 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 1 0 8 13 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 1 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 7 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 M END > (19) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (19) 10.1006/abbi.1995.1320 > (19) 19 > (19) 1 > (19) 0 $$$$ 1-Phenylphthalazine RDKit 3D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.3807 2.1289 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 2.8603 -0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 2.2590 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.9377 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4306 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 -0.5128 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -0.9900 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -0.5253 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 0.4203 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 0.8972 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.1455 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.2257 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -1.9372 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -1.2992 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 0.0518 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 0.7779 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.6818 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 -0.8746 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.7178 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -0.8922 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 0.7938 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 1.6446 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -1.7524 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -2.9886 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 -1.8508 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5311 0.5372 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 10 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 1 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 12 23 1 0 13 24 1 0 14 25 1 0 15 26 1 0 M END > (20) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (20) 10.1006/abbi.1995.1320 > (20) 20 > (20) 1 > (20) 0 $$$$ 1-Phenoxyphthalazine RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 -2.0556 2.2787 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 2.5439 -0.4436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 1.5145 -0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 0.2441 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -0.8088 -0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -0.5128 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 0.0396 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 0.2644 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -0.0787 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -0.6518 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.8770 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.0770 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.3904 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 -1.6256 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -0.5586 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 0.7450 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 0.9935 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 3.1543 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.3012 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 0.7075 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 0.0996 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -0.9222 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -1.3271 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -2.2394 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -2.6424 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -0.7410 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 1.5665 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 1 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 13 24 1 0 14 25 1 0 15 26 1 0 16 27 1 0 M END > (21) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (21) 10.1006/abbi.1995.1320 > (21) 21 > (21) 1 > (21) 0 $$$$ Phthalazine_Beedham_P7 RDKit 3D 38 40 0 0 1 0 0 0 0 0999 V2000 -3.6376 2.4037 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 2.9492 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.1351 0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.7929 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.0427 0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -0.6703 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.3265 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.6822 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.4010 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.5831 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.0489 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -0.4882 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1689 0.1799 -0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 0.1939 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.2010 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 -1.7227 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -0.8662 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 0.5086 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 1.0403 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 3.1147 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -1.7497 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -0.4268 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -0.8632 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 0.7445 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -1.7613 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -1.3499 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 -0.0283 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 0.7331 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 1.5522 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -0.0404 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 1.1251 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -1.5578 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -0.3403 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 1.1280 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -1.8995 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -2.7981 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 -1.2676 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 1.1650 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 14 2 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 14 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 1 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 15 35 1 0 16 36 1 0 17 37 1 0 18 38 1 0 M END > (22) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (22) 10.1006/abbi.1995.1320 > (22) 22 > (22) 1 > (22) 0 $$$$ Phthalazine_Beedham_P8 RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 -3.1151 -1.8101 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 -2.8305 -0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.5788 -1.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -1.3287 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -1.2423 -1.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -0.6405 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -0.7986 -1.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -0.2436 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 0.4698 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.6138 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 0.0498 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -0.2265 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 1.1359 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 2.1698 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 1.8757 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.5512 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.4944 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -2.0917 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -1.9840 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -0.3971 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 0.8917 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 1.1503 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 0.1319 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.4063 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 3.2029 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 2.6771 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 0.3403 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 12 2 0 5 6 1 0 6 11 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 17 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 1 18 1 0 5 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 13 24 1 0 14 25 1 0 15 26 1 0 16 27 1 0 M END > (23) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (23) 10.1006/abbi.1995.1320 > (23) 23 > (23) 1 > (23) 0 $$$$ Phthalazine_Beedham_P9 RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 -2.3035 -2.2064 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -2.6815 0.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.8710 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -0.6060 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 0.1784 -0.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.1290 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -0.2993 0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 -0.0724 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 0.4647 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 0.6425 -1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -0.0790 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 1.2417 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 1.6935 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 0.8429 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -0.4564 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -0.9199 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -2.9091 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 0.6833 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -1.0088 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 0.6517 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 1.4074 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -0.2640 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 0.6941 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 1.9449 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 2.7131 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 1.1928 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -1.1063 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 10 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 1 17 1 0 5 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 M END > (24) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (24) 10.1006/abbi.1995.1320 > (24) 24 > (24) 1 > (24) 0 $$$$ Carbazeran RDKit 3D 50 52 0 0 1 0 0 0 0 0999 V2000 -6.5293 2.2803 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 2.2989 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 1.0119 1.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 0.6186 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 1.2918 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 -0.6329 1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.3019 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.6036 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 -1.4050 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.6701 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -2.3705 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.5789 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -2.1718 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -3.5106 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -4.0552 -0.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -3.2436 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.8635 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -1.0412 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 0.3479 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 1.0328 -0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 2.1828 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 0.9181 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 2.2706 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 2.6447 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 0.1110 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -1.2979 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 1.5313 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 2.0362 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 3.2582 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 3.0536 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7079 2.5488 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 0.3409 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.2751 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.4764 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 0.4053 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -2.3525 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6151 -0.8359 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -3.3791 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -2.4715 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.6416 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 -2.1278 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -3.7519 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 -1.4785 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 2.0536 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 3.0700 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 2.3418 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 3.7295 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 2.3969 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 2.1752 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 0.5863 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 26 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 26 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 22 1 0 20 21 1 0 22 23 1 0 22 25 2 0 23 24 1 0 25 26 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 9 36 1 0 9 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 16 42 1 0 18 43 1 0 21 44 1 0 21 45 1 0 21 46 1 0 24 47 1 0 24 48 1 0 24 49 1 0 25 50 1 0 M END > (25) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (25) 10.1006/abbi.1995.1320 > (25) 25 > (25) 16 > (25) 0 $$$$ Phthalazine_Beedham_P11 RDKit 3D 54 56 0 0 1 0 0 0 0 0999 V2000 6.4479 -1.5501 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 -0.6067 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 0.7776 0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 1.5436 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 2.7082 0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 0.8712 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 1.6044 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 1.5923 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.4409 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 0.5424 0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 1.1616 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 0.9464 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 0.9152 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 1.8966 1.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 2.3423 2.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 1.7895 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.3038 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 0.7641 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.7646 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -1.3407 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -2.3423 -2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -3.4993 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -0.8316 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -1.3208 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 -0.5355 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 0.1799 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 0.6939 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -0.2992 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -2.5905 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -1.3892 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0642 -1.3982 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9060 -0.7955 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -0.7648 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 1.2551 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 2.6427 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 2.5387 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.5157 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -0.5107 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 0.4008 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 2.2393 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 0.7246 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 1.3607 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.1287 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 2.2052 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.1695 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -4.3640 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -3.4318 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 -3.6734 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0405 0.4927 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 -0.5421 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.9834 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 -1.0809 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 -0.7375 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8228 0.2013 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 12 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 0 11 12 1 0 13 14 2 0 13 17 1 0 14 15 1 0 15 16 2 0 16 18 1 0 17 18 2 0 17 19 1 0 18 26 1 0 19 20 2 0 20 21 1 0 20 23 1 0 21 22 1 0 23 24 1 0 23 26 2 0 24 25 1 0 26 27 1 0 27 28 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 2 33 1 0 3 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 11 40 1 0 11 41 1 0 12 42 1 0 12 43 1 0 16 44 1 0 19 45 1 0 22 46 1 0 22 47 1 0 22 48 1 0 25 49 1 0 25 50 1 0 25 51 1 0 28 52 1 0 28 53 1 0 28 54 1 0 M END > (26) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (26) 10.1006/abbi.1995.1320 > (26) 26 > (26) 16 > (26) 0 $$$$ Phthalazine_Beedham_P12 RDKit 3D 53 56 0 0 1 0 0 0 0 0999 V2000 -3.4917 -2.9719 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -3.2625 1.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -2.3458 1.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -1.1555 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 -0.2923 0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 -0.3094 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 0.2444 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -0.5986 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -1.0184 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -0.2013 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 0.1866 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.6091 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 0.2466 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 1.5890 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 2.3421 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 1.6856 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2629 0.1891 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 -0.4953 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -0.8185 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 0.4202 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 0.6825 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 1.8995 -0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 1.7476 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -0.2591 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0165 -0.0639 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4866 0.9638 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -1.4903 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 -1.7694 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -3.7509 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -1.3329 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.2927 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 1.2919 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 0.2566 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -1.5002 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0776 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.9241 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.8527 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -0.5103 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -1.2945 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -1.1984 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 2.1439 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 3.4245 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1345 2.2290 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -0.1864 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9059 -0.1141 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 1.1946 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 1.0287 -2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 2.7205 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 1.4575 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5743 0.8665 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2673 1.9565 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 0.8600 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 -2.2218 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 19 2 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 19 28 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 24 1 0 22 23 1 0 24 25 1 0 24 27 2 0 25 26 1 0 27 28 1 0 1 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 12 39 1 0 12 40 1 0 14 41 1 0 15 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 20 46 1 0 23 47 1 0 23 48 1 0 23 49 1 0 26 50 1 0 26 51 1 0 26 52 1 0 27 53 1 0 M END > (27) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (27) 10.1006/abbi.1995.1320 > (27) 27 > (27) 1 > (27) 0 $$$$ Phthalazine_Beedham_P13 RDKit 3D 61 64 0 0 1 0 0 0 0 0999 V2000 -4.3057 -0.4962 3.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -0.5992 3.5979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -0.4451 2.6844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -0.2027 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 -0.1273 0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.3480 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 0.4583 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -0.9116 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -1.8641 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -1.1147 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -1.6018 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -0.8870 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -0.8208 -1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -0.6495 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 0.5669 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 0.4522 0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 1.2461 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 2.6915 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.2112 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -0.2010 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -0.0448 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 0.3162 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 0.4460 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 0.8119 -2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 1.3664 -2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 0.1967 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6904 0.3082 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1333 -0.5741 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -0.0990 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -0.2180 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -0.6373 3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 1.3382 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -0.3300 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 1.1339 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.9308 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.7323 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -2.4324 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -2.6009 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2331 -0.6006 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -1.8484 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -1.7487 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.6027 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -1.7398 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 0.0206 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -1.5371 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.5239 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 1.4762 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 0.6801 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4287 1.1983 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.8067 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 2.7500 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 3.1805 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 3.2554 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 0.5189 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 2.2216 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 0.6019 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 1.7290 -3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0339 -0.1051 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1997 -0.7668 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6129 -1.5403 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 -0.2361 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 21 2 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 11 1 0 9 10 1 0 11 12 1 0 12 19 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 2 0 21 30 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 26 1 0 24 25 1 0 26 27 1 0 26 29 2 0 27 28 1 0 29 30 1 0 1 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 18 53 1 0 22 54 1 0 25 55 1 0 25 56 1 0 25 57 1 0 28 58 1 0 28 59 1 0 28 60 1 0 29 61 1 0 M END > (28) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (28) 10.1006/abbi.1995.1320 > (28) 28 > (28) 1 > (28) 0 $$$$ Phthalazine_Beedham_P14 RDKit 3D 32 33 0 0 1 0 0 0 0 0999 V2000 2.8603 0.7108 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 0.5041 -2.8412 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.0419 -2.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -0.3630 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -0.8219 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 0.0189 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -0.3081 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -0.3526 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 0.9653 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.8691 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -0.1988 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -0.6021 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -0.3971 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 0.2045 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 0.5834 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 0.3750 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 1.1522 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -1.0404 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -0.1563 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 1.0817 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 -1.3000 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 0.4040 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 1.7104 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 1.3288 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 0.9095 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 -0.9490 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 -0.2318 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -1.8793 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -1.1144 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 -0.7193 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 0.3630 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 1.0339 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 11 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 1 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 9 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 12 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 M END > (29) Beedham C. et al.; Arch Biochem Biophys.; 1995 Jun 1; 319(2): 481-490 > (29) 10.1006/abbi.1995.1320 > (29) 29 > (29) 1 > (29) 0 $$$$ Lu29-297 RDKit 3D 26 27 0 0 1 0 0 0 0 0999 V2000 4.6277 -0.8546 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.4026 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 0.2272 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -0.2099 -1.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -0.2546 -1.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 0.1608 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 0.4750 0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 0.2387 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 0.6607 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.7162 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 0.3515 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -0.0499 -0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 -0.4426 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1159 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -0.6910 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -1.1466 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 -1.6938 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 1.2373 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 0.6902 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.9461 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7732 1.0413 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 0.3765 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -1.5348 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 -0.0474 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -0.0257 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -0.4574 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 7 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 14 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 13 23 1 0 13 24 1 0 13 25 1 0 14 26 1 0 M CHG 1 12 1 M END > (30) Christensen EB. et al.; Drug Metab Dispos.; 1999 Nov; 27(11):1341-1349 > (30) 0 > (30) 30 > (30) 11 > (30) 0 $$$$ DACA RDKit 3D 41 43 0 0 1 0 0 0 0 0999 V2000 2.5438 1.2969 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 0.0872 -1.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.4395 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -0.9122 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -1.5339 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -2.5871 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -2.4697 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -3.4617 1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -1.1386 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -0.7056 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 0.5317 3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.3192 2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 0.8685 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 1.6563 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 1.2007 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 1.9644 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 1.4747 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 0.2249 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -0.5282 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 -0.0624 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -0.8227 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -0.3860 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 1.7564 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 1.0841 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 2.0397 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 0.8850 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 1.1494 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -0.4461 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -0.4783 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -1.7364 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 -1.9965 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.7773 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -3.5468 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 -1.3419 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 0.8773 4.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.2870 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 2.6279 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 2.9421 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 2.0648 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 -0.1702 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -1.5067 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 22 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 22 1 0 13 14 1 0 14 15 2 0 15 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 10 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 16 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 M END > (31) Al-Salmy HS.; IUBMB Life.; 2001 Apr; 51(4): 249-253 > (31) 10.1080/152165401753311799 > (31) 31 > (31) 14 > (31) 0 $$$$ Phenanthridine RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 0.4942 -2.2544 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -2.0571 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -0.8159 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -0.6998 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 0.5485 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 1.6888 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 1.5789 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 0.3247 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 0.1439 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.2004 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.9590 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 -0.3432 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -1.3932 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.1784 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -2.9726 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -1.5869 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 0.6295 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 2.6684 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 2.5015 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 2.2343 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 1.7873 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -0.5493 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.4143 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 1 2 1 0 2 3 2 0 3 8 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 14 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 2 15 1 0 4 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 M END > (32) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (32) 0 > (32) 32 > (32) 2 > (32) 0 $$$$ BIBX1382 RDKit 3D 46 49 0 0 1 0 0 0 0 0999 V2000 6.5411 0.0486 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -0.5435 -0.9584 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1244 -1.2537 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -1.5057 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -0.1764 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 0.9615 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 0.4324 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.3617 0.7038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 0.4036 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 1.3260 2.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 2.0445 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 1.9036 2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.6551 2.9423 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 2.4072 2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 1.4939 1.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 0.7598 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -0.2346 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -0.6678 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -0.0939 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8772 -0.5810 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4085 0.1556 -0.6991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7626 -1.6505 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8360 -2.1319 -2.5104 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 -2.2390 -2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -1.7489 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 0.9218 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.1735 0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 0.4600 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 0.8502 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3219 -0.7116 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -0.6899 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 -2.2133 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -2.1186 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -2.0953 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 0.0842 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 1.7099 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 1.4878 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.0616 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 1.2729 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.9811 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 2.7836 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 2.9973 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -0.7188 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.7433 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 -3.0732 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -2.2246 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 8 1 0 6 7 1 0 8 9 1 0 9 27 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 26 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 26 1 0 17 18 1 0 18 25 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 26 27 2 0 1 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 11 41 1 0 14 42 1 0 17 43 1 0 19 44 1 0 24 45 1 0 25 46 1 0 M END > (33) Hutzler JM. et al.; Drug Metab Dispos.; 2012 Feb; 40(2): 267-275 > (33) 10.1124/dmd.111.042861 > (33) 33 > (33) 14 > (33) 0 $$$$ Zaleplon RDKit 3D 38 40 0 0 1 0 0 0 0 0999 V2000 -2.1237 2.8466 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 2.2801 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 0.9226 0.8028 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 0.8117 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -0.5482 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.7851 1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 -0.1574 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -1.1281 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -2.1578 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -2.2278 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -1.2664 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.2352 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -1.3300 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.4456 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.4349 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -1.4585 0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -0.3387 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.8623 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 1.6160 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 0.9654 -0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 -0.2489 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 1.2476 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1017 1.6032 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 3.8709 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 2.2490 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 2.8622 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 2.3000 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 2.9413 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -1.2010 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 -1.0148 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -0.4146 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -1.0676 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 -2.8919 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -3.0267 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 0.4940 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -3.3249 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3141 -3.3585 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 2.6198 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 6 2 0 7 12 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 21 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 21 1 0 17 18 2 0 18 19 1 0 18 22 1 0 19 20 2 0 20 21 1 0 22 23 3 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 5 29 1 0 5 30 1 0 5 31 1 0 8 32 1 0 9 33 1 0 10 34 1 0 12 35 1 0 14 36 1 0 15 37 1 0 19 38 1 0 M END > (34) Hutzler JM. et al.; Drug Metab Dispos.; 2012 Feb; 40(2): 267-275 > (34) 10.1124/dmd.111.042861 > (34) 34 > (34) 15 > (34) 0 $$$$ XK469 RDKit 3D 37 39 0 0 1 0 0 0 0 0999 V2000 -5.3893 1.1300 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -0.2663 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6307 -0.2656 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 0.0554 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 0.3147 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 0.6543 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 0.7109 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 1.0554 1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.3750 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 1.1437 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 0.4957 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -0.9229 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -1.5394 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.7908 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 0.5960 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 1.5307 -0.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 1.2317 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -1.6789 0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -1.0095 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 0.4697 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 0.1317 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 -1.3797 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6775 -1.4077 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 -2.2042 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 1.3646 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4794 1.2182 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 1.8981 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -0.4950 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 0.2595 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 0.8778 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -2.6257 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7112 -1.2957 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 2.3169 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -1.6280 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.5288 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 -0.0839 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 -0.7653 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 22 1 0 3 4 1 0 4 21 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 20 2 0 8 9 1 0 9 19 1 0 9 10 2 0 10 11 1 0 11 17 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 18 19 2 0 20 21 1 0 22 23 1 0 22 24 2 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 5 29 1 0 6 30 1 0 13 31 1 0 14 32 1 0 17 33 1 0 19 34 1 0 20 35 1 0 21 36 1 0 23 37 1 0 M END > (35) Hutzler JM. et al.; Drug Metab Dispos.; 2012 Feb; 40(2): 267-275 > (35) 10.1124/dmd.111.042861 > (35) 35 > (35) 19 > (35) 0 $$$$ Zebularine RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 -1.7541 3.2470 -1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 2.2271 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 0.8592 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 0.8194 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -0.5141 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -1.3471 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -2.4018 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -0.2801 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.6958 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -0.4673 -0.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 0.6634 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 0.6800 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.5749 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -1.6466 0.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -1.6428 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.6552 -0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 3.0059 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 2.3012 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 2.4341 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 0.7136 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 -0.9237 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -1.7831 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -2.9504 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -0.0253 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 -1.5522 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 1.5468 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1543 1.5320 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -0.5693 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 10 1 0 6 7 1 0 6 8 1 0 8 9 1 0 10 15 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 9 25 1 0 11 26 1 0 12 27 1 0 13 28 1 0 M END > (36) Klecker RW. et al.; Bioorg Med Chem.; 2006 Jan; 14(1): 62-66 > (36) 10.1016/j.bmc.2005.07.053 > (36) 63 > (36) 13 > (36) 0 $$$$ O6-Benzylguanine RDKit 3D 29 31 0 0 1 0 0 0 0 0999 V2000 4.8429 0.1096 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 0.6856 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 0.9488 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.6455 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 0.0543 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -0.2080 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 0.9103 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -0.2560 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.1315 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 0.9917 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 1.0452 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 2.2056 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 0.0857 0.5498 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.0253 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -2.1603 1.4407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -2.9777 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -2.4148 1.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -1.1635 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.0953 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 0.9279 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 1.3911 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -0.2063 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -0.6625 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 1.1231 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 1.7842 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 2.9452 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 2.2656 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -3.9773 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -2.8407 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 5 6 1 0 7 8 1 0 8 9 1 0 9 18 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 18 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 1 19 1 0 2 20 1 0 3 21 1 0 5 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 12 26 1 0 12 27 1 0 16 28 1 0 17 29 1 0 M END > (37) Hutzler JM. et al.; Drug Metab Dispos.; 2012 Feb; 40(2): 267-275 > (37) 10.1124/dmd.111.042861 > (37) 37 > (37) 16 > (37) 0 $$$$ M1dG RDKit 3D 35 38 0 0 1 0 0 0 0 0999 V2000 2.1957 -2.7806 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -3.0780 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -1.9726 -0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -1.9831 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 -1.2649 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -0.8827 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.1947 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.6090 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -1.3699 0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 0.8641 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 1.5366 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -0.9066 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6382 0.3775 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 1.1815 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 2.4917 0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 3.3478 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 3.0421 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 1.7608 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 0.7992 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -0.5397 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.9195 -0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -1.4292 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -4.0691 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 -3.0299 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -0.3772 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 -1.9016 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -1.7411 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 0.9741 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -0.9993 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 0.9697 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 1.3804 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 1.2784 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 4.4052 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 3.8247 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 1.4254 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 1 2 2 0 2 3 1 0 3 4 1 0 3 12 1 0 4 9 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 12 22 2 0 12 13 1 0 13 14 2 0 14 19 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 2 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 7 28 1 0 8 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 16 33 1 0 17 34 1 0 18 35 1 0 M END > (38) Otteneder MB. et al.; Proc Natl Acad Sci U S A.; 2006 Ap; 103(17): 6665-6669 > (38) 10.1073/pnas.0602017103 > (38) 38 > (38) 16 > (38) 0 $$$$ Famciclovir RDKit 3D 42 43 0 0 1 0 0 0 0 0999 V2000 -3.7747 -4.4708 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -3.1808 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 -2.7871 2.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -2.5247 0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.2610 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -0.6971 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -1.6725 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 -1.2834 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 -0.5256 0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -0.9613 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -0.0630 1.5025 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.9805 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 2.2067 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 3.0430 -0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 2.6530 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8331 3.5298 -2.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 1.4948 -1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.7088 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 0.7190 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 1.5736 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 2.1204 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 3.0085 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 1.9191 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -5.1117 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 -4.2699 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 -4.9852 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.3934 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -0.5861 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -0.6471 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -2.6473 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -1.8316 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -2.1956 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -0.7362 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -1.9354 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 2.5425 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 4.4236 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 3.2919 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 1.1812 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.6843 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 2.4307 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 3.8378 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 3.4176 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 19 1 0 7 8 1 0 8 9 1 0 9 18 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 18 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 1 24 1 0 1 25 1 0 1 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 7 30 1 0 7 31 1 0 8 32 1 0 8 33 1 0 10 34 1 0 13 35 1 0 16 36 1 0 16 37 1 0 19 38 1 0 19 39 1 0 22 40 1 0 22 41 1 0 22 42 1 0 M END > (39) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (39) 0 > (39) 39 > (39) 13 > (39) 10 $$$$ 6-Oxo-Famiciclovir RDKit 3D 43 44 0 0 1 0 0 0 0 0999 V2000 -5.4241 -1.6904 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -2.0049 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -2.7172 1.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 -1.3739 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -1.5808 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.6852 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3643 -1.0648 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -0.5185 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -0.8407 1.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -1.8843 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -1.9054 1.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -0.8250 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -0.1510 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 0.9515 -0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 1.4005 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 2.4986 -1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.8139 -0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -0.3179 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9909 -0.7973 0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.8050 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 1.1769 0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 2.4450 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 2.7195 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 3.2484 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -2.0137 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 -0.6181 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9683 -2.2287 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -2.6428 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -1.3562 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.8695 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -0.7179 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -2.1583 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -0.9435 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 0.5702 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -2.5939 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 2.9483 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 2.9036 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 1.2017 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 1.4321 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 0.9926 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 2.0400 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 2.6038 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 3.7477 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 9 13 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 18 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 1 25 1 0 1 26 1 0 1 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 10 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 20 39 1 0 20 40 1 0 23 41 1 0 23 42 1 0 23 43 1 0 M END > (40) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (40) 0 > (40) 40 > (40) 10 > (40) 0 $$$$ 8-Oxo-Famiciclovir RDKit 3D 43 44 0 0 1 0 0 0 0 0999 V2000 -1.3234 2.7245 -3.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 2.4578 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 3.0885 -1.9394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 1.4173 -1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 1.0842 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -0.0697 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 0.3561 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -0.8100 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 -0.3748 1.5241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 0.0575 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.1313 3.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 0.4127 2.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 0.2075 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3441 0.3897 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 0.1079 -0.7781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -0.3561 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 -0.6370 -2.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.5636 -0.7095 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.2708 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -0.5344 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -0.9931 1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -2.2857 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 -2.6368 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -3.0514 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.8452 -4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 2.9841 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 3.5663 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 1.9637 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 0.7833 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -0.8916 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 0.8233 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 1.1280 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -1.6033 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -1.2420 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 0.7604 3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 0.7613 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -0.5049 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -1.0062 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -1.3195 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 0.3010 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -3.6826 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 -2.0065 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 -2.5116 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 20 1 0 7 8 1 0 8 9 1 0 9 19 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 19 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 1 25 1 0 1 26 1 0 1 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 12 35 1 0 14 36 1 0 17 37 1 0 17 38 1 0 20 39 1 0 20 40 1 0 23 41 1 0 23 42 1 0 23 43 1 0 M END > (41) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (41) 0 > (41) 41 > (41) 14 > (41) 0 $$$$ 6-Deoxypenciclovir RDKit 3D 32 33 0 0 1 0 0 0 0 0999 V2000 3.9183 -1.3558 1.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -1.1734 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -1.7091 -0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.5626 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -0.8689 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -0.5568 -3.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 0.1217 -2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.2557 -1.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 0.9553 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 0.0198 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 0.7606 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -0.2649 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 0.3899 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 1.6029 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 0.7815 2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.3701 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.4841 0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.9953 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -1.8899 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 -2.0021 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 0.5329 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 1.4419 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 1.7441 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 -0.5639 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.7105 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 1.4520 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -0.9875 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8512 -0.8283 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 0.4152 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 2.3846 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 2.0989 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 1.3662 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 17 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 16 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 16 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 14 31 1 0 15 32 1 0 M END > (42) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (42) 0 > (42) 42 > (42) 4 > (42) 7 $$$$ 6-Oxo-6-Deoxypenciclovir RDKit 3D 33 34 0 0 1 0 0 0 0 0999 V2000 3.5789 0.9993 2.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.7307 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 0.7183 0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 0.4375 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 0.1705 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -0.0744 -2.9203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 0.0488 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 0.3527 -1.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 0.5549 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -0.6704 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -0.6584 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -1.9644 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -2.0600 1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 0.5472 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 1.7357 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 0.1856 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.0319 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 0.4806 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 1.1910 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 1.0309 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.0714 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 0.7787 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 1.4417 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -0.7719 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -1.5717 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -0.6102 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -2.0178 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 -2.8381 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -2.1332 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 0.4450 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 0.6627 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 2.4594 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 0.5027 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 1 0 2 3 2 0 3 4 1 0 4 8 1 0 4 5 2 0 5 6 1 0 5 16 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 14 1 0 12 13 1 0 14 15 1 0 16 17 2 0 16 18 1 0 1 19 1 0 1 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 14 30 1 0 14 31 1 0 15 32 1 0 18 33 1 0 M END > (43) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (43) 0 > (43) 43 > (43) 7 > (43) 0 $$$$ 8-Oxo-6-Deoxypenciclovir RDKit 3D 33 34 0 0 1 0 0 0 0 0999 V2000 3.7353 2.4996 -0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 1.2899 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 0.7405 0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.4586 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 -1.0778 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -2.2802 1.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.4022 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -3.3424 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -1.2500 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 -0.9178 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 0.0673 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 0.5828 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 1.6056 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 2.2595 -0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -0.5394 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -1.3545 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.4327 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 0.7481 -0.4719 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 2.9144 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 2.9238 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -0.8758 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 -2.9701 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 -1.8485 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.5079 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 0.9290 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -0.4025 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 1.0960 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 2.3745 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 1.1297 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.8551 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -0.1356 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 -1.1747 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -2.0453 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 17 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 17 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 15 1 0 13 14 1 0 15 16 1 0 17 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 6 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 12 27 1 0 13 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 15 32 1 0 16 33 1 0 M END > (44) Rashidi MR. et al.; Drug Metab Dispos.; 1997 Jul; 25(7): 805-813 > (44) 0 > (44) 44 > (44) 4 > (44) 0 $$$$ 6-Mercaptopurine RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -2.5040 1.5590 -1.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.2268 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -1.0542 -0.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 -2.0375 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -1.9197 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -0.6303 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -0.1392 0.7238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.2269 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 1.6412 0.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 0.4853 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 2.5299 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -3.0521 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -0.6968 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.8609 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 10 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 1 11 1 0 4 12 1 0 7 13 1 0 8 14 1 0 M END > (45) Choughule KV.et al.; Drug Metab Dispos.; 2014 Aug; 42(8): 1334-1340 > (45) 10.1124/dmd.114.058107 > (45) 45 > (45) 4 > (45) 8 $$$$ OConnor_1 RDKit 3D 49 52 0 0 1 0 0 0 0 0999 V2000 -2.1293 2.9609 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 2.0822 1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 2.5323 2.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 1.4578 3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 0.3695 2.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 0.7810 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.0426 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -0.3434 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -0.6810 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 0.3291 -0.8925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -0.1410 -0.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -1.4423 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 -2.0067 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -1.3246 0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 0.0229 0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 0.6018 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 1.9940 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 2.6811 -1.4529 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 3.9420 -1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 4.0219 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 5.3102 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 2.8180 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 -1.8855 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -3.2934 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -4.3611 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -3.5641 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -3.5281 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 3.9767 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 2.9293 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 2.6443 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 1.4687 4.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 0.4427 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -0.9869 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -1.1265 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 0.5400 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -3.0370 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 5.3252 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 6.1347 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 5.4869 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 2.5529 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -5.3649 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -4.1598 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -4.4086 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -2.8320 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -3.5055 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -4.5619 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 -2.9228 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -3.3149 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -4.5716 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 23 1 0 9 10 2 0 10 11 1 0 11 16 1 0 11 12 1 0 12 13 1 0 12 23 2 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 22 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 13 36 1 0 21 37 1 0 21 38 1 0 21 39 1 0 22 40 1 0 25 41 1 0 25 42 1 0 25 43 1 0 26 44 1 0 26 45 1 0 26 46 1 0 27 47 1 0 27 48 1 0 27 49 1 0 M END > (46) O Connor D. et al.; Xenobiotica.; 2006 Apr; 36(4): 315-330. > (46) 10.1080/00498250600567903 > (46) 46 > (46) 13 > (46) 0 $$$$ SGX523 RDKit 3D 39 43 0 0 1 0 0 0 0 0999 V2000 7.8293 -0.8489 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 -0.7910 -0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -0.1401 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -0.3649 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -1.1696 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 -1.4284 -1.6939 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 0.0900 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -0.2482 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 0.2303 0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.0680 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -0.8515 -0.8893 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -0.3108 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.5819 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 0.9887 -1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 0.5234 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 0.9447 -1.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 0.4770 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2567 -0.4102 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 -0.8477 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 -0.3854 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -0.8015 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 0.6806 1.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 1.2671 2.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 0.9958 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 1.3334 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 0.9077 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 -0.2462 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1391 -1.8920 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1276 -0.4543 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 0.4123 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.5755 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.9734 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 1.6889 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5890 0.8510 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0112 -0.7499 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -1.5443 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -1.5002 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.9345 3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 1.1457 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 7 1 0 5 6 2 0 7 26 1 0 7 8 2 0 8 9 1 0 9 24 1 0 9 10 1 0 10 11 1 0 10 22 2 0 11 12 1 0 12 21 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 20 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 1 27 1 0 1 28 1 0 1 29 1 0 3 30 1 0 5 31 1 0 13 32 1 0 14 33 1 0 17 34 1 0 18 35 1 0 19 36 1 0 21 37 1 0 25 38 1 0 26 39 1 0 M END > (47) Diamond S. et al.; Drug Metab Dispos.; 2010 Aug; 38(8): 1277-1285 > (47) 10.1124/dmd.110.032375 > (47) 47 > (47) 17 > (47) 0 $$$$ Linton_1 RDKit 3D 54 57 0 0 1 0 0 0 0 0999 V2000 3.9668 3.0878 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 1.6247 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 0.7691 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 -0.5530 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -1.4568 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -0.9110 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -0.4768 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 1.0293 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.9318 2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -1.4071 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.7268 0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 -1.3990 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -2.6031 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 -0.5890 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 -0.9167 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3516 0.1143 -0.9646 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8875 1.0653 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 2.2922 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 3.0196 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 2.6496 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.4505 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 0.6578 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -1.9659 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -3.4286 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -1.7956 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -1.0808 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 -0.1974 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 1.1798 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 2.0932 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6259 2.8364 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3358 3.5834 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 3.2302 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 3.5667 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -0.1309 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 1.2625 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.5892 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.4120 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -0.7670 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -1.9960 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -0.3727 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.1611 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 0.2229 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -1.8426 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 4.0162 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 3.3285 2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 1.0581 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -3.5843 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -4.0857 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -3.7535 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -0.7596 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -2.4292 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 -2.0761 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -2.1542 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8870 -0.5872 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 28 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 26 1 0 5 6 1 0 6 23 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 23 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 22 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 22 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 24 1 0 23 25 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 3 0 1 31 1 0 1 32 1 0 1 33 1 0 6 34 1 0 8 35 1 0 8 36 1 0 8 37 1 0 9 38 1 0 9 39 1 0 9 40 1 0 10 41 1 0 11 42 1 0 15 43 1 0 19 44 1 0 20 45 1 0 21 46 1 0 24 47 1 0 24 48 1 0 24 49 1 0 25 50 1 0 25 51 1 0 25 52 1 0 26 53 1 0 27 54 1 0 M END > (48) Angelica Linton. et al.; J. Med. Chem.; 2011 Sep; 54(21): 7705-7712 > (48) 10.1021/jm2010942 > (48) 48 > (48) 19 > (48) 0 $$$$ FK3453 RDKit 3D 40 42 0 0 1 0 0 0 0 0999 V2000 3.9527 1.1668 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -0.3566 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -0.9634 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -0.7553 -0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.6038 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -0.9003 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 -1.4240 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -1.5388 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.1718 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -1.2619 -2.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -0.7476 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -0.0273 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -0.0015 1.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 -0.6547 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 -0.6182 3.8722 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.3382 3.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.3663 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 0.7900 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 0.6505 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 1.4055 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 2.3222 -2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.4919 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 1.7374 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 1.6104 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 1.4708 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 1.5936 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -0.7322 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -2.0536 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -0.5852 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 -0.7260 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -1.6985 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -1.9035 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -1.0750 4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 -0.0685 3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -1.9327 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -0.0537 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 1.2816 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 2.9132 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 3.2176 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 1.9070 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 11 1 0 7 8 2 0 8 9 1 0 9 10 2 0 11 17 2 0 11 12 1 0 12 13 2 0 12 18 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 18 23 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 7 31 1 0 8 32 1 0 15 33 1 0 15 34 1 0 17 35 1 0 19 36 1 0 20 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > (49) Akabane T. et al.; Xenobiotica.; 2011 May; 41(5): 372-384 > (49) 10.3109/00498254.2010.549970 > (49) 49 > (49) 17 > (49) 0 $$$$ Zhang_Ro1 RDKit 3D 49 51 0 0 1 0 0 0 0 0999 V2000 -3.5698 0.7260 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.8440 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6943 1.6914 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 1.8919 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 3.0082 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 0.7428 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -0.4166 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 -0.4502 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.6457 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 1.7846 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 1.8539 -0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 0.5757 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -0.5700 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -0.7262 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 0.1908 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 0.5608 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 1.4656 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 1.9826 1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3264 2.8515 2.5781 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 1.6079 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 0.7052 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 0.3373 2.7050 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.7958 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -2.8545 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.6682 0.5468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -2.8271 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -3.5996 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -3.8742 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -2.9388 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9814 -0.1796 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 2.8015 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 1.6596 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 0.7645 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 2.5296 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 0.9789 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 1.9755 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 3.0307 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 2.7103 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 1.4580 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 0.1452 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7246 1.7676 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 2.0074 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -3.5275 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 -2.4900 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -4.5596 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -4.4811 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -4.4105 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -2.9474 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -1.9780 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 11 2 0 6 7 1 0 7 8 2 0 8 25 1 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 2 0 13 14 1 0 13 23 1 0 14 15 1 0 15 21 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 1 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 5 37 1 0 10 38 1 0 12 39 1 0 16 40 1 0 17 41 1 0 20 42 1 0 26 43 1 0 26 44 1 0 27 45 1 0 28 46 1 0 28 47 1 0 28 48 1 0 29 49 1 0 M END > (50) Zhang X. et al.; Pharmacogenomics J.; 2011 Feb; 11(1):15-24 > (50) 10.1038/tpj.2010.8 > (50) 50 > (50) 10 > (50) 0 $$$$ Zoniporide RDKit 3D 40 43 0 0 1 0 0 0 0 0999 V2000 -4.9566 1.4731 1.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 1.4082 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 1.4612 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 1.2762 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 1.1571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 1.2678 -1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 0.9937 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 0.0052 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -1.3995 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 -1.9055 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -1.5010 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 0.3999 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.4950 -1.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 1.8468 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -0.1597 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -0.6900 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -1.1980 2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -1.1724 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -0.6583 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 -0.7000 -0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -0.2348 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.2705 -2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3096 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -0.1400 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 1.5710 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.4241 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 1.5683 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 1.2554 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 -2.1741 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 -2.9671 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -1.3102 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -0.6051 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -2.2902 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 2.7229 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -0.6657 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -1.5964 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -1.5665 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7656 -0.2888 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 0.6250 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 0.6928 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 14 34 1 0 16 35 1 0 17 36 1 0 18 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > (51) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (51) 10.1124/dmd.112.045823 > (51) 51 > (51) 21 > (51) 0 $$$$ Quinoline_Dalvie_2 RDKit 3D 34 37 0 0 1 0 0 0 0 0999 V2000 -4.4094 -2.6362 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 -1.8727 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -1.3263 -1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -1.7706 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.7367 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 0.6150 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 1.4968 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.9232 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 -1.1072 0.7253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -2.2237 1.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 -2.6593 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -0.4468 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -0.4115 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.3177 2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 0.9963 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 0.9298 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.5784 -0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.4617 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.6979 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.0398 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 0.1709 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -2.9064 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 0.5682 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 2.0117 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.2008 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 1.9250 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.7352 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -3.6097 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.9126 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 0.3715 3.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 1.5747 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 2.0039 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 0.6056 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.6043 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 11 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 8 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 21 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 21 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 1 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 11 28 1 0 13 29 1 0 14 30 1 0 15 31 1 0 18 32 1 0 19 33 1 0 20 34 1 0 M END > (52) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (52) 10.1124/dmd.112.045823 > (52) 52 > (52) 18 > (52) 0 $$$$ Quinoline_Dalvie_3 RDKit 3D 35 38 0 0 1 0 0 0 0 0999 V2000 -3.9733 1.6161 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 1.7175 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 2.2428 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 1.2661 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.1831 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -0.9297 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.3814 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -2.2769 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 0.3590 0.6344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 1.3941 1.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 1.9121 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -0.3824 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 -1.7754 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -2.5352 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -1.9061 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 -0.5325 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -0.0389 -0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.2949 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 2.1827 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 1.6642 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 0.2670 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 1.2472 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 1.9571 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -0.9303 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 -0.9814 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -1.6580 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 -3.1638 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 -2.4219 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.7771 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.3044 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -3.6181 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -2.5083 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 1.6377 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 3.2503 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.3755 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 11 1 0 4 5 2 0 5 6 1 0 5 9 1 0 6 8 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 12 1 0 10 11 2 0 12 21 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 21 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 1 22 1 0 1 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 11 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 18 33 1 0 19 34 1 0 20 35 1 0 M END > (53) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (53) 10.1124/dmd.112.045823 > (53) 53 > (53) 18 > (53) 0 $$$$ Quinoline_Dalvie_4 RDKit 3D 47 50 0 0 1 0 0 0 0 0999 V2000 -2.6857 2.6523 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.3934 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 0.1836 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 -0.1304 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 0.3236 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -0.6660 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -1.6271 0.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -0.3412 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -0.7312 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -1.7907 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -1.7394 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -2.8726 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -0.0723 1.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 0.5066 2.7099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 0.3765 2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.0108 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -0.1536 3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 -0.2023 3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -0.0897 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 0.1162 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 0.2635 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 0.5436 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.7028 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 0.5368 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 0.1908 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 2.8828 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 2.5508 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 3.5077 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 1.2939 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 1.4858 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 0.3209 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -1.2164 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 1.4089 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 -0.1276 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 0.0340 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -2.1199 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -1.9530 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -1.0237 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -2.9349 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -3.8480 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.8005 2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -0.2688 3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 -0.3380 4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -0.1366 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 0.6553 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1811 0.9574 -2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 0.7062 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 6 1 0 4 5 1 0 6 7 2 0 6 8 1 0 8 15 1 0 8 9 2 0 9 10 1 0 9 13 1 0 10 12 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 25 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 5 35 1 0 10 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 15 41 1 0 17 42 1 0 18 43 1 0 19 44 1 0 22 45 1 0 23 46 1 0 24 47 1 0 M END > (54) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (54) 10.1124/dmd.112.045823 > (54) 54 > (54) 22 > (54) 0 $$$$ Quinoline_Dalvie_5 RDKit 3D 36 38 0 0 1 0 0 0 0 0999 V2000 5.1854 1.9952 1.6204 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 0.7369 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -0.0682 1.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 0.1486 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 0.7438 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 1.7914 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -0.0690 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -0.0294 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.6946 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.8865 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -1.6395 -1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -1.0676 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -1.1211 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -2.4616 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3643 -2.7716 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -1.7448 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -0.4074 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 0.5044 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 1.8101 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 2.2632 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 1.3164 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -0.0663 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 2.2584 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 -1.0687 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0847 0.3115 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -0.8216 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.2854 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 1.7596 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 0.6050 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 -1.4261 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -3.2695 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -3.8073 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -1.9946 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 2.5008 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 3.3222 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 1.6733 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 12 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 13 1 0 11 12 2 0 13 22 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 12 30 1 0 14 31 1 0 15 32 1 0 16 33 1 0 19 34 1 0 20 35 1 0 21 36 1 0 M END > (55) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (55) 10.1124/dmd.112.045823 > (55) 55 > (55) 19 > (55) 0 $$$$ Quinoline_Dalvie_6 RDKit 3D 42 44 0 0 1 0 0 0 0 0999 V2000 0.7384 -2.7453 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -1.5958 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 -0.2682 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.2568 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 0.3888 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.6008 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 0.6832 2.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.5617 0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 0.8161 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 1.5864 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 1.8960 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 1.4453 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.6895 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 0.3030 0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 -0.4521 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -0.8609 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.4596 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 0.3554 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 0.2421 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -0.2420 1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 0.7649 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 0.6844 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9487 0.0618 0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 1.2155 -1.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -3.6814 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -2.8689 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -2.5843 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -1.5019 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -1.8544 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 0.4738 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -0.4304 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6980 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 2.0108 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 2.5039 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 1.6962 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -0.7308 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 -1.4750 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 -0.7969 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 1.2524 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -0.3276 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 0.0307 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 1.6581 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 8 1 0 4 5 2 0 5 6 1 0 5 19 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 18 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 18 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 2 3 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 6 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 21 39 1 0 23 40 1 0 23 41 1 0 24 42 1 0 M END > (56) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (56) 10.1124/dmd.112.045823 > (56) 56 > (56) 15 > (56) 0 $$$$ Quinoline_Dalvie_7 RDKit 3D 45 47 0 0 1 0 0 0 0 0999 V2000 5.6539 -0.0483 0.6838 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -0.1747 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 0.0749 -1.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -0.5501 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 -0.8346 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.9269 2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -1.0981 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -0.5414 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 0.6376 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 1.9152 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 3.1037 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 4.3732 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -1.2281 0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -2.0018 1.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -1.9440 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -1.2839 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -1.3005 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -1.4132 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 -1.5186 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -1.5125 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 -1.6103 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7501 -1.5855 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -1.4524 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 -1.3490 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -1.3932 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -0.2889 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 0.3472 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -0.0159 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 -0.6251 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 0.4080 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.8522 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 2.1362 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 1.7791 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 2.8876 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 3.2681 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 4.2534 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 5.2098 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 4.6344 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -2.5218 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.2794 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.4385 -3.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 -1.6124 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -1.6736 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 -1.4287 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -1.2293 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 15 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 13 16 1 0 14 15 2 0 16 25 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 12 38 1 0 15 39 1 0 17 40 1 0 18 41 1 0 19 42 1 0 22 43 1 0 23 44 1 0 24 45 1 0 M END > (57) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (57) 10.1124/dmd.112.045823 > (57) 57 > (57) 22 > (57) 0 $$$$ Quinoline_Dalvie_8 RDKit 3D 42 44 0 0 1 0 0 0 0 0999 V2000 5.9077 -0.1296 -0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -0.8114 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 -1.6506 1.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 -0.7385 0.6977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 0.0886 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 1.0991 -0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.3217 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 0.4629 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 1.9526 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 2.7892 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 2.3815 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -0.4299 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -1.7177 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -1.6448 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -0.1673 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 0.7882 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 1.0300 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 0.3114 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -0.6464 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -1.2725 -0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2301 -2.1913 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 -2.5184 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -1.8672 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -0.9074 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -0.3084 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -2.1677 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -1.7448 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -1.3777 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.2001 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 2.7321 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 2.4653 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 3.8447 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 2.2700 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 3.4348 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 1.7896 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -2.5684 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 1.3175 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 1.7623 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 0.5025 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 -2.6671 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 -3.2574 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -2.1165 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 9 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 11 35 1 0 14 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 21 40 1 0 22 41 1 0 23 42 1 0 M END > (58) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (58) 10.1124/dmd.112.045823 > (58) 58 > (58) 21 > (58) 0 $$$$ Quinoline_Dalvie_9 RDKit 3D 40 42 0 0 1 0 0 0 0 0999 V2000 6.0888 0.6493 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3597 1.1181 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 1.7847 -1.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 0.9829 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 0.2907 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -0.5608 1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.5968 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -0.2515 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 -1.6911 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -2.3635 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -3.7469 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 0.4827 0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 1.6960 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.7777 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 0.1866 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -0.4404 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -0.6951 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 -0.3172 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 0.3075 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.6189 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 1.2019 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 1.4881 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 1.1645 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 0.5721 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 0.8425 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 2.1259 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 1.9147 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 1.4588 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -1.8276 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -2.1281 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -4.2317 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -3.8853 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 -4.2105 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 2.7055 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -0.6855 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -1.1697 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -0.5150 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 1.4328 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 1.9473 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.3741 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 9 29 1 0 9 30 1 0 11 31 1 0 11 32 1 0 11 33 1 0 14 34 1 0 16 35 1 0 17 36 1 0 18 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > (59) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (59) 10.1124/dmd.112.045823 > (59) 59 > (59) 21 > (59) 0 $$$$ Quinoline_Dalvie_10 RDKit 3D 40 43 0 0 1 0 0 0 0 0999 V2000 5.3726 0.1739 2.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.7791 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -1.9315 1.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 -0.5416 1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 -1.3730 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -2.5309 0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -0.8069 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -1.5598 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -0.7015 -0.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 0.5770 -0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 0.5125 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 1.7965 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 3.1572 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 2.5878 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -1.0496 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -2.3986 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -2.8079 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -1.8770 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -0.5417 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 0.2435 -1.9087 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 1.5512 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 2.1254 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 1.3043 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -0.0856 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 -0.1006 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -2.6531 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -2.1411 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 0.3546 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -2.6335 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 1.7424 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 3.9761 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 3.2243 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.2760 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 3.0225 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -3.1642 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -3.8481 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 -2.2051 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 2.1380 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 3.1821 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 1.7854 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 11 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 15 1 0 10 11 2 0 11 12 1 0 12 14 1 0 12 13 1 0 13 14 1 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 8 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 16 35 1 0 17 36 1 0 18 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > (60) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (60) 10.1124/dmd.112.045823 > (60) 60 > (60) 21 > (60) 0 $$$$ Quinoline_Dalvie_11 RDKit 3D 43 46 0 0 1 0 0 0 0 0999 V2000 5.3386 -1.3948 -1.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -1.1320 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.9970 1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.9935 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -0.6775 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.5480 2.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -0.5592 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -0.2961 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 0.0905 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 1.4002 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 1.2347 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -0.3482 0.8666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -0.4972 2.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.6428 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -0.2646 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 -1.2432 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -2.4554 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -1.1006 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -0.0421 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 0.9059 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8771 1.8843 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6191 2.8262 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 2.8484 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.8353 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 0.8102 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -1.4652 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -1.1125 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4903 -0.7690 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.1391 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 -0.7416 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 2.0668 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 1.4274 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 1.1605 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 1.7957 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.8035 3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -3.3173 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -2.7511 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -2.2737 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 -1.8286 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1839 0.0386 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 3.5880 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 3.6295 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 1.8518 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 25 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 14 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 19 40 1 0 22 41 1 0 23 42 1 0 24 43 1 0 M END > (61) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (61) 10.1124/dmd.112.045823 > (61) 61 > (61) 22 > (61) 0 $$$$ Quinoline_Dalvie_12 RDKit 3D 41 44 0 0 1 0 0 0 0 0999 V2000 5.8813 0.4861 -0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 0.1752 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 0.6183 -1.3453 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -0.6196 0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -1.0811 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -2.1582 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.2721 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -0.7170 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.2046 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.9271 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -2.5665 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 0.3915 0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 1.5383 0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.1291 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 0.4401 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -0.4206 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -1.2421 2.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -0.3895 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 0.5165 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.3970 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 2.2196 -0.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 3.0751 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.1429 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 2.2854 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.3786 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 0.1011 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 1.1866 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.3428 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.1130 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -2.7886 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -3.9683 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -2.3896 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -1.7877 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -3.3636 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 1.8751 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 -1.6900 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3408 -1.0418 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 0.5417 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 3.7206 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 3.8417 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 2.3375 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 25 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 25 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 9 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 14 35 1 0 17 36 1 0 18 37 1 0 19 38 1 0 22 39 1 0 23 40 1 0 24 41 1 0 M END > (62) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (62) 10.1124/dmd.112.045823 > (62) 62 > (62) 22 > (62) 0 $$$$ Quinoline_Dalvie_13 RDKit 3D 44 47 0 0 1 0 0 0 0 0999 V2000 5.9574 -0.6915 -1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 0.2549 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 0.9933 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 0.5583 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -0.0821 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -1.0657 -1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 0.4999 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -0.1508 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -1.6838 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -2.4652 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -2.6339 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 0.7968 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 2.0156 0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 1.8337 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 0.6208 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 0.9663 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 1.4093 2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 2.2124 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 0.7294 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 0.1748 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -0.1448 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 -0.6565 -1.7755 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.9347 -2.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 -0.7121 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -0.1889 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 0.0884 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -1.1599 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 0.7420 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 1.7540 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 1.3075 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -2.0033 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.9630 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -3.2728 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5055 -3.5532 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -2.2310 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 2.6957 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 2.9844 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 2.7186 3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 1.5855 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 0.9290 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 -0.0132 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -1.3454 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.9342 -4.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 0.0155 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 26 1 0 15 16 2 0 16 17 1 0 16 19 1 0 17 18 1 0 19 20 2 0 20 21 1 0 21 26 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 14 36 1 0 18 37 1 0 18 38 1 0 18 39 1 0 19 40 1 0 20 41 1 0 23 42 1 0 24 43 1 0 25 44 1 0 M END > (63) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (63) 10.1124/dmd.112.045823 > (63) 63 > (63) 23 > (63) 0 $$$$ Quinoline_Dalvie_14 RDKit 3D 40 43 0 0 1 0 0 0 0 0999 V2000 6.2250 -1.0419 0.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -0.4777 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 0.1426 -1.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0798 -0.5485 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -0.0339 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.5433 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 -0.2289 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -0.2056 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.1578 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -1.3199 -2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.1028 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.3200 1.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.6517 2.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -0.5090 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 -0.2477 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -1.1818 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 -1.2233 2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -0.4054 1.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 0.5425 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 1.4155 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 2.4784 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 2.6926 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 1.8235 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 0.7015 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1548 -0.9347 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 0.2103 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 0.5545 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -1.0576 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 0.8241 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -2.1707 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 -1.0948 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -1.8207 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -0.7334 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -0.6311 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -1.8945 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -1.9470 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 1.2730 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 3.1463 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 3.5379 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 2.0541 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 24 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 14 34 1 0 16 35 1 0 17 36 1 0 20 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 M END > (64) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (64) 10.1124/dmd.112.045823 > (64) 64 > (64) 17 > (64) 0 $$$$ Quinoline_Dalvie_15 RDKit 3D 40 43 0 0 1 0 0 0 0 0999 V2000 4.0363 1.4452 1.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 0.5143 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 0.6383 1.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -0.6708 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 -1.1523 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -2.3768 0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -0.2447 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -0.4310 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -1.5865 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -1.7489 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -1.2584 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.5953 -0.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 1.5092 -0.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 0.9820 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.7891 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 2.0405 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 2.2621 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 1.2615 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 1.5230 -2.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 0.5218 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -0.7540 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.0200 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 -0.0069 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 -0.2372 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 2.2457 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 1.4820 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -0.0824 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 -1.4174 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 -2.5062 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -1.0390 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -2.7592 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 -1.9322 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.2192 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 1.5154 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.8656 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 3.2436 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9586 0.7848 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 -1.5210 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -2.0163 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -1.2390 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 24 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 23 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 1 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 14 34 1 0 16 35 1 0 17 36 1 0 20 37 1 0 21 38 1 0 22 39 1 0 24 40 1 0 M END > (65) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (65) 10.1124/dmd.112.045823 > (65) 65 > (65) 20 > (65) 0 $$$$ Quinoline_Dalvie_16 RDKit 3D 38 41 0 0 1 0 0 0 0 0999 V2000 -4.0566 0.1761 1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -0.2603 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 -0.3447 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 -0.6887 -1.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -0.7775 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -1.6173 -2.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 0.1129 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -0.1593 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -1.5786 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -2.7190 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -2.1806 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 1.0179 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.9841 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 1.4457 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 1.3335 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 2.4251 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 2.7871 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 2.0936 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 1.0466 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.2104 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 -0.6072 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -0.3614 -1.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 0.6507 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 0.4354 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5745 -0.0593 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 -0.6694 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 -1.2038 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -1.8174 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -3.6861 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 -2.5172 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -2.7756 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -1.6129 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 2.0539 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 2.9947 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 3.6236 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 2.3757 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8587 0.2216 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -1.3524 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 14 1 0 7 8 2 0 8 9 1 0 8 12 1 0 9 11 1 0 9 10 1 0 10 11 1 0 12 13 1 0 12 15 1 0 13 14 2 0 15 23 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 23 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 14 33 1 0 16 34 1 0 17 35 1 0 18 36 1 0 20 37 1 0 21 38 1 0 M END > (66) Dalvie D. et al.; Drug Metab Dispos.; 2014 Aug; 40(8): 1575-1587 > (66) 10.1124/dmd.112.045823 > (66) 66 > (66) 21 > (66) 0 $$$$ Lenvatinib RDKit 3D 49 52 0 0 1 0 0 0 0 0999 V2000 -7.3270 -1.6382 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 -1.0125 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -0.3548 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -0.0243 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 0.6460 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 1.0026 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 1.6652 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.0196 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.5578 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 2.4047 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 1.9989 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 3.0970 1.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.7404 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 0.3969 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -0.7383 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 -1.6574 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3123 -0.7265 0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -1.7679 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6540 -1.5610 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8309 -1.6541 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.1091 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 0.2917 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 2.0240 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 1.6664 -2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 1.0066 -2.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 0.6874 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 0.0198 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -0.3449 2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -0.9086 3.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 -0.1106 3.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1460 -2.2428 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7638 -0.8918 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 -2.3102 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 0.8974 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 3.3742 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 1.0993 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 0.0043 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8288 -2.7603 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0690 -0.5945 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -2.4001 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 -2.5548 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 -0.7522 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -1.1036 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -0.4054 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 2.5637 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 1.9072 -3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -0.1955 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8492 -1.1239 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -1.1271 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 27 2 0 3 4 1 0 4 5 2 0 4 28 1 0 5 6 1 0 6 26 2 0 6 7 1 0 7 8 1 0 7 23 2 0 8 9 1 0 9 22 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 21 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 20 1 0 18 19 1 0 19 20 1 0 21 22 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 28 29 1 0 28 30 2 0 1 31 1 0 1 32 1 0 1 33 1 0 5 34 1 0 10 35 1 0 14 36 1 0 17 37 1 0 18 38 1 0 19 39 1 0 19 40 1 0 20 41 1 0 20 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 24 46 1 0 27 47 1 0 29 48 1 0 29 49 1 0 M END > (67) Inoue K. et al.; Drug Metab Dispos.; 2014 Aug; 42(8): 1326-1333 > (67) 10.1124/dmd.114.058073 > (67) 67 > (67) 24 > (67) 0 $$$$ Desmethyl_lenvatinib RDKit 3D 46 49 0 0 1 0 0 0 0 0999 V2000 -7.1287 -2.4487 0.8447 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -2.2648 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -3.2225 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.8688 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 -0.7054 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 0.5745 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 1.7122 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 1.5413 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 0.2736 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4820 0.1833 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 2.9584 -0.7692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 3.1195 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 2.0785 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 0.7933 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 -0.2958 -1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -0.2926 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -0.0697 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -0.1086 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -0.3563 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.3270 0.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 0.1721 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 0.8955 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8199 -0.1911 1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 0.2482 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 -0.6887 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3178 -0.2656 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 -0.6536 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -1.2591 -2.0679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 -0.6147 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7545 -1.6615 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4449 -3.3855 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -1.5864 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 2.4328 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8657 1.0774 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 4.1466 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.2642 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 0.1298 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 0.0906 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -0.3882 1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -0.9130 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 1.2902 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 -1.7066 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8045 -0.2766 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1185 0.4303 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1463 -1.0059 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.8555 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 14 1 0 6 7 1 0 7 8 2 0 7 11 1 0 8 9 1 0 9 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 29 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 27 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 26 1 0 24 25 1 0 25 26 1 0 27 28 1 0 27 29 2 0 1 30 1 0 1 31 1 0 5 32 1 0 8 33 1 0 10 34 1 0 12 35 1 0 13 36 1 0 17 37 1 0 18 38 1 0 20 39 1 0 23 40 1 0 24 41 1 0 25 42 1 0 25 43 1 0 26 44 1 0 26 45 1 0 29 46 1 0 M END > (68) Inoue K. et al.; Drug Metab Dispos.; 2014 Aug; 42(8): 1326-1333 > (68) 10.1124/dmd.114.058073 > (68) 68 > (68) 12 > (68) 0 $$$$ Lolkema_JNJ_38877605 RDKit 3D 41 45 0 0 0 0 0 0 0 0999 V2000 -0.1499 0.4297 -1.3010 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -0.3625 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.2442 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 0.6491 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.1469 2.9684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.0391 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 0.4744 1.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 0.2101 0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 0.5436 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 0.3062 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.2596 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -0.3067 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -0.8166 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5268 0.1902 0.8812 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 0.5599 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 1.1562 3.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 1.3836 3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -1.5511 -0.4259 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -0.5731 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -1.7866 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 -1.9679 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -0.9667 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 0.2612 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 1.2709 -2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 1.0416 -2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9610 -0.1950 -2.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 -1.1931 -1.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.4503 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -0.6229 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -1.1763 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 -0.0061 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -1.6384 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 0.9994 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 1.4058 3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.8262 4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -2.6017 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -2.9170 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 2.2357 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 1.8072 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 -0.4272 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 1.4033 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 18 1 0 2 19 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 16 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 16 17 2 0 19 20 2 0 19 28 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 27 1 0 23 24 1 0 23 28 2 0 24 25 2 0 25 26 1 0 26 27 2 0 11 29 1 0 13 30 1 0 13 31 1 0 13 32 1 0 15 33 1 0 16 34 1 0 17 35 1 0 20 36 1 0 21 37 1 0 24 38 1 0 25 39 1 0 26 40 1 0 28 41 1 0 M END > (69) Lolkema, M.P. et al.; Clin Cancer Res.; 2015 May 15; 21(10): 2297-304 > (69) 10.1158/1078-0432.CCR-14-3258 > (69) 69 > (69) 26 > (69) 0 $$$$ Zientek_PF_4217903 RDKit 3D 44 48 0 0 0 0 0 0 0 0999 V2000 -6.4278 -3.2401 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2546 -3.3164 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 -1.9388 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -1.1187 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -0.9567 1.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -0.1421 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -0.4338 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 0.2215 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.0758 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 1.3808 0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 2.1844 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 2.6723 2.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 3.4657 2.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 3.4986 1.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 2.7139 0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 2.5518 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 1.3213 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 1.3587 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 0.2060 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 0.2209 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5554 -0.9412 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8745 -2.0823 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -2.1355 -1.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -1.0100 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -1.0314 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 0.1098 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 2.3680 3.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 1.5554 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2496 -2.5415 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -3.7940 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 -3.9653 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -2.0385 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6957 -1.3796 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 0.1519 3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -0.4589 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 2.4997 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 3.4520 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 2.2882 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 1.1313 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 -0.9555 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -3.0178 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -1.9675 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 0.0345 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 1.2933 3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 2 0 6 8 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 28 1 0 10 11 1 0 11 12 2 0 11 15 1 0 12 13 1 0 12 27 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 26 1 0 18 19 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 27 28 2 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 6 34 1 0 7 35 1 0 16 36 1 0 16 37 1 0 18 38 1 0 20 39 1 0 21 40 1 0 22 41 1 0 25 42 1 0 26 43 1 0 28 44 1 0 M END > (70) Zientek, M. et al.; Drug Metab Dispos; 2010 aug; 38(8): 1322-7 > (70) 10.1124/dmd.110.033555 > (70) 70 > (70) 22, 28 > (70) 0 $$$$ Xu_7 RDKit 3D 42 46 0 0 0 0 0 0 0 0999 V2000 -7.1395 2.2658 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8233 1.6924 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 2.0557 1.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 1.3520 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 0.5312 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -0.3496 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -1.1033 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -1.9200 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -0.4097 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -1.2618 -0.5614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -2.0257 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -2.7468 -1.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -2.4446 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.5233 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -0.8951 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -0.6574 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -1.5119 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -1.2884 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.2293 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -0.0587 1.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9795 0.9811 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 1.8784 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 1.6994 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 0.6331 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 0.4145 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.7864 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7233 2.0206 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.3486 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6208 1.8495 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 1.4585 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -0.9973 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -2.5079 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 -2.9056 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.5351 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 0.0679 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -2.3593 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -1.9608 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 1.0747 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 2.6954 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 2.3903 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 1.0813 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 0.4148 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 26 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 26 2 0 6 7 1 0 6 9 2 0 7 8 2 0 8 11 1 0 9 10 1 0 10 11 1 0 10 14 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 25 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 24 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 7 31 1 0 8 32 1 0 13 33 1 0 15 34 1 0 15 35 1 0 17 36 1 0 18 37 1 0 21 38 1 0 22 39 1 0 23 40 1 0 25 41 1 0 26 42 1 0 M END > (71) ? > (71) ? > (71) 71 > (71) ? > (71) 0 $$$$ Itoh_RS_8359 RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.0883 1.7839 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 0.6478 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 0.5241 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.5087 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -0.6665 -0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 0.2208 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 1.5471 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 2.3411 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.9498 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 0.6274 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -0.2778 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.6728 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -1.5094 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.0793 0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3232 0.4354 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 -1.4448 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -1.3413 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 -0.2975 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 -0.2252 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -0.1730 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 1.3975 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 2.4248 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7089 2.4113 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 1.2505 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -1.4666 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 3.4043 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 -1.9924 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -2.3843 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -1.6477 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -2.2572 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 -0.0163 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 1.3467 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -2.2689 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 -2.0830 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 18 1 0 3 4 1 0 4 5 1 0 4 16 2 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 14 1 0 11 12 1 0 12 13 1 0 14 13 1 0 14 15 1 1 16 17 1 0 17 18 2 0 18 19 1 0 19 20 3 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 5 25 1 0 8 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 15 32 1 0 16 33 1 0 17 34 1 0 M END > (72) Zientek, M. et al.; Drug Metab Dispos; 2010 aug; 38(8): 1322-7 Itoh, K. et al.; Biopharm Drug Dispos., 2006 Apr; 27(3):133-9 > (72) 10.1124/dmd.110.033555 (Zientek et al.) > (72) 72 > (72) 8 > (72) 0 $$$$ Morrison_VU0409106 RDKit 3D 34 36 0 0 0 0 0 0 0 0999 V2000 -1.5983 -4.3978 -0.1811 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -3.0816 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -2.4402 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 -1.0680 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -0.3251 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.0413 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -0.5225 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 0.6400 -0.7203 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 0.7327 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 1.9873 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -0.3885 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -1.5824 0.1732 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 0.8405 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.3511 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -1.0136 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -0.3590 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.6620 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 0.7626 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 1.7807 -1.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 2.7184 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 2.7197 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 1.6757 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 -2.3865 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.0224 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -1.9705 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.3085 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 1.8528 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 2.7837 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 -0.5577 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.7176 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 0.0103 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 3.5488 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 1.6808 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -2.9142 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 23 1 0 3 4 1 0 4 5 1 0 4 14 2 0 5 6 1 0 5 13 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 14 15 1 0 15 16 1 0 15 23 2 0 16 17 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 3 24 1 0 6 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 14 30 1 0 18 31 1 0 20 32 1 0 22 33 1 0 23 34 1 0 M END > (73) Morrison, R. D. et al.; Drug Metab Dispos.; 2012 Sep; 40(9): 1834-45 > (73) 10.1124/dmd.112.046136 > (73) 73 > (73) 22 > (73) 0 $$$$ 6-Methylpurine RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.3757 -0.7015 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.1346 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.3970 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 0.5138 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -0.2445 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -1.5579 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -1.6872 0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1265 1.8526 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 2.2584 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 1.4960 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 -0.0870 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -1.1936 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.4660 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 0.1160 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -2.3694 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 3.3326 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 10 1 0 3 4 1 0 3 7 1 0 4 5 1 0 4 8 2 0 5 6 1 0 6 7 2 0 8 9 1 0 9 10 2 0 1 11 1 0 1 12 1 0 1 13 1 0 5 14 1 0 6 15 1 0 9 16 1 0 M END > (74) Rodrigues, A. D.; Biochem Pharmacol.; 1994 Jul 5; 48(1): 197-200 > (74) - > (74) 74 > (74) 6 > (74) 0 $$$$ Azathioprine RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -1.6332 -1.6513 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -0.6262 -1.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -0.5688 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -1.7802 0.9265 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -1.1766 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -1.9437 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -1.4610 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -0.2792 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.4310 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.0736 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 1.0827 1.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 2.0228 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.6703 0.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 0.5879 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 1.1322 1.9903 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 2.3602 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 0.3294 2.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 1.2432 -0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 0.4859 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -1.6100 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -2.6246 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -1.4699 -3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -2.1057 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 2.9696 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 2.2166 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 0.6919 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 19 1 0 3 4 1 0 3 14 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 13 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 15 1 0 14 18 1 0 15 16 1 0 15 17 2 0 18 19 2 0 1 20 1 0 1 21 1 0 1 22 1 0 7 23 1 0 12 24 1 0 13 25 1 0 19 26 1 0 M CHG 2 15 1 16 -1 M END > (75) Chalmers, A. H. et al.; Aust J Exp Biol Med Sci.; 1969 Apr; 47(2): 263-73. > (75) - > (75) 75 > (75) 12 > (75) 0 $$$$ Methotrexate RDKit 3D 55 57 0 0 0 0 0 0 0 0999 V2000 7.1379 0.2308 2.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -0.3417 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 -1.2722 0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3800 -1.8692 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 -2.8120 -1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -1.6160 -1.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 -0.6995 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 0.0082 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 0.9623 0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 1.1884 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 2.2070 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 1.5693 1.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 1.1624 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0920 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.5054 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.3528 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -0.0614 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 -0.3917 -1.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -0.2839 -0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9390 -1.6725 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 -1.8217 1.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 -2.5773 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 0.7285 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 0.3986 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8803 -0.6017 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8356 -1.0963 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8026 -0.9489 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -0.0895 -3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 1.5969 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.9938 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 0.9856 2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 0.4745 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -0.4540 -1.6169 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 1.1334 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -0.0539 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 -3.0240 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0133 -3.2797 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 2.8644 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 2.8652 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 -0.7945 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -1.4970 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 -0.7934 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 0.0821 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -2.7024 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 0.8609 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3558 1.6996 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7724 0.0297 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5951 1.3159 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3211 -1.7424 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 2.2616 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 2.9893 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -0.0228 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.9415 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 1.5961 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 0.6183 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 8 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 33 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 32 1 0 11 12 1 0 12 13 1 0 12 31 1 0 13 14 2 0 13 30 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 29 1 0 17 18 1 0 17 28 2 0 19 18 1 6 19 20 1 0 19 23 1 0 20 21 1 0 20 22 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 29 30 2 0 32 33 2 0 1 34 1 0 1 35 1 0 5 36 1 0 5 37 1 0 11 38 1 0 11 39 1 0 14 40 1 0 15 41 1 0 18 42 1 0 19 43 1 0 21 44 1 0 23 45 1 0 23 46 1 0 24 47 1 0 24 48 1 0 26 49 1 0 29 50 1 0 30 51 1 0 31 52 1 0 31 53 1 0 31 54 1 0 32 55 1 0 M END > (76) Choughule, K. V. et al.; Biochem Pharmacol; 2015 Aug 1; 96(3): 288-9 Behera, D. et al.; Xenobiotica; 2014 Aug; 44(8): 722-3 > (76) 10.1016/j.bcp.2015.05.010 10.3109/00498254.2014.889332 > (76) 76 > (76) 32 > (76) 0 $$$$ Brimonidine RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 3.6850 -0.1408 -1.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -0.1665 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 0.1735 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 0.5403 0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 0.5602 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 0.2260 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -0.5432 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.5919 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 -0.2639 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 0.1165 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.5758 2.9137 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.2628 1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -0.2111 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -0.5498 1.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -0.3247 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 0.3969 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 0.2822 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 0.8547 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 0.2427 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -0.8151 -2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.9314 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 -0.4235 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -1.2924 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 0.2743 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 1.4476 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 -0.0847 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 0.9112 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 2 7 1 0 3 4 2 0 3 10 1 0 4 5 1 0 5 6 2 0 7 8 2 0 8 9 1 0 9 10 2 0 9 12 1 0 10 11 1 0 12 13 1 0 13 17 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 12 22 1 0 15 23 1 0 15 24 1 0 16 25 1 0 16 26 1 0 17 27 1 0 M END > (77) Acheampong, A. A. et al.; Xenobiotica; 1996 Oct; 26(10): 1035-55 Ni, J. et al., Xenobiotica; 2007 Feb; 37(2): 205-20 > (77) 10.3109/00498259609167421 (Acheampong) 10.1080/00498250601047897 (Ni) > (77) 77 > (77) 5, 6 > (77) 0 $$$$ Lu_AF09535 RDKit 3D 56 60 0 0 0 0 0 0 0 0999 V2000 -7.0678 0.3335 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9182 1.5813 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 1.9277 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 1.1231 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 -0.1201 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -0.5746 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 3.3220 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -1.0297 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -0.4549 0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -2.1719 1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 -1.0592 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6895 -1.2177 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -1.7991 2.0595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0793 -2.4358 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -3.1684 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -3.0185 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1288 -0.1155 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -0.6737 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7057 -0.8479 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -2.0681 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 0.1588 -0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 1.5346 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 2.0471 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 2.3067 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 3.4094 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 3.9096 -2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 2.9840 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 1.6110 -2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 1.1125 -1.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 0.6364 -2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 0.0777 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1911 -1.5734 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 3.7584 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 3.9331 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 3.3283 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 0.5249 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -1.8759 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -0.2417 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -1.9190 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -3.1496 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -2.3363 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -3.8576 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -3.6066 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -3.9964 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4261 0.0414 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 0.8668 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 0.1202 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -1.2416 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -2.4981 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -1.9726 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -0.3054 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 4.1395 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 3.3849 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 0.9281 -3.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 -0.3598 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5122 0.5879 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 7 1 0 4 5 1 0 5 6 2 0 5 8 1 0 8 9 1 0 8 10 2 0 11 9 1 1 11 12 1 0 11 14 1 0 11 17 1 0 12 13 1 0 13 15 1 0 13 19 1 0 14 16 1 0 15 16 1 0 16 20 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 6 21 22 1 0 22 23 1 0 22 24 2 0 23 29 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 28 30 1 0 1 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 7 35 1 0 9 36 1 0 12 37 1 0 12 38 1 0 13 39 1 1 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 16 44 1 6 17 45 1 0 17 46 1 0 19 47 1 0 19 48 1 0 20 49 1 0 20 50 1 0 21 51 1 0 25 52 1 0 27 53 1 0 30 54 1 0 30 55 1 0 30 56 1 0 M END > (78) Jensen K. G. et al.; Drug Metab Dispos; 2017 Jan; 45(1): 68-75 > (78) 10.1124/dmd.116.072793 > (78) 78 > (78) 1 > (78) 0 $$$$