Row3_1 RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 13 2 1 0 M END > CHEMBL1289 > CHEMBL1909143 > CHEMBL1909109 > 1565.0, 1969.0 > 431.0, 811.0 > > > 0.0 > 1.0 > HALOPROGIN $$$$ Row3_35 RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > CHEMBL59 > CHEMBL670174, CHEMBL879564 > CHEMBL805347, CHEMBL875081 > 6400.0, 460.0 > 1100000.0, 30000.0 > http://identifiers.org/pubmed/14592523 > http://identifiers.org/pubmed/14592523 > 0.5 > 0.0 > DOPAMINE $$$$ Row3_38 RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CHEMBL612 > CHEMBL2393683 > CHEMBL2393681 > 109.0, 288.4 > 5728.0, 16595.87 > http://identifiers.org/pubmed/23602445 > http://identifiers.org/pubmed/23602445 > 1.0 > 0.0 > DEXTROAMPHETAMINE $$$$ Row3_40 RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -3.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 M END > CHEMBL894 > CHEMBL1032746, CHEMBL1041758, CHEMBL1909143, CHEMBL1032747, CHEMBL1041761, CHEMBL1064404, CHEMBL1176113, CHEMBL1815453, CHEMBL671432 > CHEMBL1041759, CHEMBL1064406, CHEMBL1176115, CHEMBL1815455, CHEMBL806215 > 441.0, 871.0, 821.4, 1567.0, 945.0, 658.0, 660.0, 658.0, 2900.0, 1033.8 > 10000.0, 100.0, 100000.0, 100000.0, 47000.0 > http://identifiers.org/pubmed/19442525, http://identifiers.org/pubmed/19821577, , http://identifiers.org/pubmed/20158204, http://identifiers.org/pubmed/20509659, http://identifiers.org/pubmed/21058665, http://identifiers.org/pubmed/12723940 > http://identifiers.org/pubmed/19821577, http://identifiers.org/pubmed/20158204, http://identifiers.org/pubmed/20509659, http://identifiers.org/pubmed/21058665, http://identifiers.org/pubmed/12723940 > 1.0 > 0.0 > BUPROPION $$$$ Row8_9 RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 6.6172 -3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -3.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -5.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -3.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -3.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -5.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 8 1 0 18 13 1 0 M END > CHEMBL259209 > CHEMBL2343887, CHEMBL932890, CHEMBL930496, CHEMBL948472 > CHEMBL2343889, CHEMBL932889, CHEMBL930495, CHEMBL948471 > 31622.78, 6100.0, 6100.0, 6100.0 > 50.12, 420.0, 420.0, 420.0 > http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18954038 > http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18954038 > 0.0 > 1.0 > MILNACIPRAN $$$$ Row8_29 RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 6.6172 -3.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -3.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -5.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -3.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -3.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -5.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 8 6 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 10 8 1 0 18 13 1 0 M END > CHEMBL99946 > CHEMBL930496, CHEMBL931356 > CHEMBL930495, CHEMBL931355 > 3200.0, 3200.0 > 320.0, 320.0 > http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18468895 > http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18468895 > 0.0 > 1.0 > LEVOMILNACIPRAN $$$$ Row13_1 RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 4.0981 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 12 9 1 0 19 13 1 0 M END > CHEMBL1419 > CHEMBL1909143 > CHEMBL1909109 > 502.0, 632.0 > 1108.0, 2085.0 > > > 1.0 > 1.0 > SIBUTRAMINE $$$$ Row25_1 RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 3.2286 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 1.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 -1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -3.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -3.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -4.9840 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 2 1 0 13 7 1 0 M END > CHEMBL360328 > CHEMBL958369 > CHEMBL958367 > 10000.0 > 2606.0 > http://identifiers.org/pubmed/19284718 > http://identifiers.org/pubmed/19284718 > 0.0 > 0.0 > LORCASERIN $$$$ Row57_1 RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 7 1 0 19 14 1 0 M END > CHEMBL1201353 > CHEMBL1909143 > CHEMBL1909109 > 739.0, 931.0 > 13.0, 25.0 > > > 1.0 > 1.0 > DEXCHLORPHENIRAMINE $$$$ Row60_1 RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -5.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 -3.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -2.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 12 6 1 0 19 13 1 0 M END > CHEMBL1118 > CHEMBL2389181 > CHEMBL2389183 > 854.0 > 15.0, 17.0 > > > 1.0 > 1.0 > DESVENLAFAXINE $$$$ Row60_4 RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -3.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 8 3 1 0 20 14 1 0 M END > CHEMBL637 > CHEMBL2389181, CHEMBL2393683, CHEMBL2208729, CHEMBL1115567, CHEMBL1228922 > CHEMBL2389183, CHEMBL2393681, CHEMBL1909109, CHEMBL2208731, CHEMBL1020017, CHEMBL1115566, CHEMBL1228923 > 890.0, 3620.0, 4430.0, 9120.11, 10000.0, 7340.0 > 11.0, 113.0, 3.81, 20.0, 20.0, 323.59, 31.0, 27.0, 35.0, 7.18 > , http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/21413808, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20724153 > , http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/21413808, http://identifiers.org/pubmed/18557608, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20724153 > 0.0 > 1.0 > VENLAFAXINE $$$$ Row63_1 RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 6.2500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 12 7 1 0 18 13 1 0 M END > CHEMBL1722 > CHEMBL832936, CHEMBL830335 > CHEMBL828394 > 19.9, 121.7 > 10000.0 > http://identifiers.org/pubmed/15828826 > http://identifiers.org/pubmed/15828826 > 1.0 > 0.0 > METHYLPHENIDATE HYDROCHLORIDE $$$$ Row63_24 RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 6 1 0 17 12 1 0 M END > CHEMBL796 > CHEMBL911118, CHEMBL673257, CHEMBL911125 > CHEMBL911121, CHEMBL911127 > 110.0, 17.0, 79.0 > 65000.0, 5100.0 > http://identifiers.org/pubmed/17228864, http://identifiers.org/pubmed/12672255 > http://identifiers.org/pubmed/17228864 > 1.0 > 0.0 > METHYLPHENIDATE $$$$ Row96_2 RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5000 -5.1962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 11 5 1 0 17 12 1 0 M END > CHEMBL1670 > CHEMBL1909143 > CHEMBL1909109 > 795.0, 1001.0 > 1601.0, 3015.0 > > > 1.0 > 0.0 > MITOTANE $$$$ Row105_1 RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 2.5000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 3.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 1.8481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 13 8 1 0 23 18 1 0 M END > CHEMBL1201082 > CHEMBL2176359 > CHEMBL2037807, CHEMBL2174645 > 18400.0 > 1.1, 150.0 > http://identifiers.org/pubmed/22938049 > http://identifiers.org/pubmed/22520153, http://identifiers.org/pubmed/22938049 > 0.0 > 1.0 > FLUOXETINE HYDROCHLORIDE $$$$ Row105_3 RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 3.8971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 3.3481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 1.8481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 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 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 5 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 12 7 1 0 22 17 1 0 M END > CHEMBL41 > CHEMBL2393683, CHEMBL881220, CHEMBL884749, CHEMBL1011734, CHEMBL1023032, CHEMBL863614, CHEMBL869836, CHEMBL995199, CHEMBL1011737, CHEMBL945183, CHEMBL1019480 > CHEMBL2393681, CHEMBL2394331, CHEMBL881225, CHEMBL884752, CHEMBL812553, CHEMBL890060, CHEMBL897803, CHEMBL885432, CHEMBL886655, CHEMBL1011735, CHEMBL1023033, CHEMBL805518, CHEMBL1629201, CHEMBL1909109, CHEMBL806211, CHEMBL2433697, CHEMBL864774, CHEMBL863612, CHEMBL869834, CHEMBL945896, CHEMBL995198, CHEMBL1011738, CHEMBL945184, CHEMBL1020017, CHEMBL984526, CHEMBL986143, CHEMBL966884, CHEMBL962314, CHEMBL1019481, CHEMBL1055026, CHEMBL1044081, CHEMBL1038297, CHEMBL1074040, CHEMBL1072382, CHEMBL1115566, CHEMBL1120736, CHEMBL1228923, CHEMBL1647124, CHEMBL1686748, CHEMBL1816472, CHEMBL1831837 > 3764.0, 6000.0, 1900.0, 6670.0, 6670.0, 9120.11, 4400.0, 4400.0, 6000.0, 19500.0, 6000.0, 19500.0 > 98.0, 1.4, 48.0, 0.72, 3.17, 2.0, 2.2, 2.2, 2.2, 1.1, 1.1, 3.5, 3.16, 0.271, 32.4, 281.84, 8.6, 7.2, 39.4, 16.0, 16.0, 180.0, 47.0, 7.0, 47.0, 9.4, 39.4, 10.0, 10.0, 9.4, 7.3, 9.4, 9.4, 9.4, 2.5, 9.4, 9.4, 9.4, 3.1, 5.2, 5.01, 5.01, 9.4, 0.51 > http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/16162005, http://identifiers.org/pubmed/19014888, http://identifiers.org/pubmed/19256502, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18550369 > http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/23403082, http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/16162005, , http://identifiers.org/pubmed/17107798, http://identifiers.org/pubmed/17616397, http://identifiers.org/pubmed/17127059, http://identifiers.org/pubmed/17307358, http://identifiers.org/pubmed/19014888, http://identifiers.org/pubmed/19256502, http://identifiers.org/pubmed/10715164, http://identifiers.org/pubmed/19883461, http://identifiers.org/pubmed/15239661, http://identifiers.org/pubmed/24012181, http://identifiers.org/pubmed/16854086, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/18181565, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18557608, http://identifiers.org/pubmed/18834188, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/19722525, http://identifiers.org/pubmed/19713106, http://identifiers.org/pubmed/19632110, http://identifiers.org/pubmed/20034793, http://identifiers.org/pubmed/20131864, http://identifiers.org/pubmed/20378347, http://identifiers.org/pubmed/20462211, http://identifiers.org/pubmed/20724153, http://identifiers.org/pubmed/21093273, http://identifiers.org/pubmed/21310612, http://identifiers.org/pubmed/21739935, http://identifiers.org/pubmed/21916421 > 0.0 > 1.0 > FLUOXETINE $$$$ Row105_6 RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 7 1 0 19 14 1 0 M END > CHEMBL641 > CHEMBL932890, CHEMBL930496, CHEMBL995199, CHEMBL998747, CHEMBL948472, CHEMBL945183, CHEMBL963841 > CHEMBL932889, CHEMBL930495, CHEMBL995198, CHEMBL998746, CHEMBL948471, CHEMBL945184, CHEMBL986143, CHEMBL966884, CHEMBL962314, CHEMBL963840 > 3100.0, 3100.0, 3000.0, 3000.0, 3100.0, 3000.0, 3000.0 > 190.0, 190.0, 180.0, 180.0, 190.0, 180.0, 48.0, 48.0, 48.0, 180.0 > http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18672364, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18954981 > http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18445525, http://identifiers.org/pubmed/18667309, http://identifiers.org/pubmed/18672364, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18550369, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/18954981 > 0.0 > 1.0 > ATOMOXETINE $$$$ Row112_1 RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 2 0 21 3 1 0 19 14 1 0 M END > CHEMBL511 > CHEMBL1909143 > CHEMBL1909109 > 699.0, 879.0 > 25.0, 47.0 > > > 1.0 > 1.0 > PYRILAMINE $$$$ Row115_1 RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 13 7 1 0 20 14 1 0 M END > CHEMBL411 > CHEMBL1909143 > CHEMBL1909109 > 851.0, 1071.0 > 6637.0, 12492.0 > > > 1.0 > 0.0 > DIETHYLSTILBESTROL $$$$ Row131_1 RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 7 1 0 13 8 1 0 21 15 1 0 M END > CHEMBL71 > CHEMBL1909143 > CHEMBL1909109, CHEMBL3090829 > 2100.0, 2643.0 > 21.0, 120.0, 39.0 > > , http://identifiers.org/pubmed/23919353 > 0.0 > 1.0 > CHLORPROMAZINE $$$$ Row160_1 RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 8.1129 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -4.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 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 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 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 7 1 0 13 8 1 0 21 16 1 0 M END > CHEMBL11 > CHEMBL979827 > CHEMBL2394910, CHEMBL3295403, CHEMBL947400, CHEMBL1016597, CHEMBL1061664, CHEMBL808863, CHEMBL1816019, CHEMBL2344277, CHEMBL2394809, CHEMBL2433697, CHEMBL3090829, CHEMBL979826, CHEMBL1663607 > 25600.0 > 0.52, 2.1, 3.2, 20.3, 7.57, 5.0, 0.77, 29.0, 2.0, 1.1, 6.8, 3.5, 6.9, 8.0, 7.3 > http://identifiers.org/pubmed/17846138 > http://identifiers.org/pubmed/23466604, http://identifiers.org/pubmed/24805037, http://identifiers.org/pubmed/18983139, http://identifiers.org/pubmed/8496700, http://identifiers.org/pubmed/19791802, http://identifiers.org/pubmed/15081025, http://identifiers.org/pubmed/21726069, http://identifiers.org/pubmed/23385211, http://identifiers.org/pubmed/23582449, http://identifiers.org/pubmed/24012181, http://identifiers.org/pubmed/23919353, http://identifiers.org/pubmed/17846138, http://identifiers.org/pubmed/20875743 > 0.0 > 1.0 > IMIPRAMINE $$$$ Row160_2 RDKit 2D 22 24 0 0 0 0 0 0 0 0999 V2000 8.1129 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -4.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -7.1199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 7 1 0 13 8 1 0 22 16 1 0 M END > CHEMBL415 > CHEMBL1909143, CHEMBL2433692 > CHEMBL1909109, CHEMBL702340 > 2182.0, 2777.0, 2746.0 > 0.047, 70.0, 0.088 > , http://identifiers.org/pubmed/24012181 > , http://identifiers.org/pubmed/7452682 > 0.0 > 1.0 > CLOMIPRAMINE $$$$ Row160_3 RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 8.1129 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -4.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 12 7 1 0 20 15 1 0 M END > CHEMBL72 > CHEMBL670050, CHEMBL670792, CHEMBL906826, CHEMBL979827 > CHEMBL1285351, CHEMBL2344277, CHEMBL905763, CHEMBL979826 > 0.49, 3000.0, 47900.0, 82000.0 > 20.0, 560.0, 108.0, 64.0 > http://identifiers.org/pubmed/12620070, http://identifiers.org/pubmed/10425082, http://identifiers.org/pubmed/17690258, http://identifiers.org/pubmed/17846138 > http://identifiers.org/pubmed/20945906, http://identifiers.org/pubmed/23385211, http://identifiers.org/pubmed/17690258, http://identifiers.org/pubmed/17846138 > 0.0 > 1.0 > DESIPRAMINE $$$$ Row164_1 RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -7.7515 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -3.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 -4.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -2.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -5.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -7.9218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.3237 0.0000 C 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 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 12 16 1 0 16 17 3 0 7 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 15 7 1 0 15 10 1 0 24 18 1 0 M END > CHEMBL549 > CHEMBL2340406, CHEMBL671612 > CHEMBL2340407, CHEMBL964690, CHEMBL964691, CHEMBL1001385, CHEMBL1001386, CHEMBL804588, CHEMBL1909109, CHEMBL3095435, CHEMBL1676765 > 1000000.0, 16540.0 > 16.0, 4.38, 32.8, 4.38, 32.8, 1.6, 0.479, 90000.0, 19.0, 0.902 > http://identifiers.org/pubmed/23168018, http://identifiers.org/pubmed/14971892 > http://identifiers.org/pubmed/23168018, http://identifiers.org/pubmed/18487050, http://identifiers.org/pubmed/18644726, http://identifiers.org/pubmed/14971892, , http://identifiers.org/pubmed/24237160, http://identifiers.org/pubmed/21227702 > 0.0 > 1.0 > CITALOPRAM $$$$ Row197_48 RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 14 7 1 0 20 15 1 0 M END > CHEMBL809 > CHEMBL1909143, CHEMBL862305, CHEMBL1647126 > CHEMBL1629201, CHEMBL1909109, CHEMBL862304, CHEMBL1647124 > 25.8, 310.0, 310.0, 32.4 > 0.794, 0.075, 3.0, 3.0, 0.141 > , http://identifiers.org/pubmed/16314097, http://identifiers.org/pubmed/21093273 > http://identifiers.org/pubmed/19883461, , http://identifiers.org/pubmed/16314097, http://identifiers.org/pubmed/21093273 > 1.0 > 1.0 > SERTRALINE $$$$ Row207_1 RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 8.1129 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -4.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 12 7 1 0 20 15 1 0 M END > CHEMBL445 > CHEMBL1909143 > CHEMBL1909109 > 1333.0, 1678.0 > 6.98, 13.0 > > > 1.0 > 1.0 > NORTRIPTYLINE $$$$ Row207_2 RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 8.1129 -3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -4.0034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 13 8 1 0 21 16 1 0 M END > CHEMBL629 > CHEMBL2393683 > CHEMBL2393681, CHEMBL3108275, CHEMBL1909109 > 6203.0, 12589.25 > 141.0, 9.55, 4.3, 0.882, 549.54, 1.66 > http://identifiers.org/pubmed/23602445 > http://identifiers.org/pubmed/23602445, http://identifiers.org/pubmed/24365159, > 0.0 > 1.0 > AMITRIPTYLINE $$$$ Row214_1 RDKit 2D 31 33 0 0 0 0 0 0 0 0999 V2000 2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -2.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -7.0506 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -9.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -10.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -11.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -12.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -13.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -15.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -12.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -13.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -8.1310 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 20 29 1 0 29 30 1 0 29 31 2 0 13 5 2 0 12 7 1 0 31 16 1 0 M END > CHEMBL633 > CHEMBL1909143 > CHEMBL1909109 > 1990.0, 2505.0 > 1224.0, 2305.0 > > > 0.0 > 0.0 > AMIODARONE $$$$ Row215_1 RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 5.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 6.9199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 6.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 7.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 8.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7353 -2.5134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4035 -0.4182 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6401 -2.8452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 10 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 7 2 1 0 12 8 1 0 18 13 1 0 M END > CHEMBL118 > CHEMBL1909143 > CHEMBL1909109 > 1931.0, 2431.0 > 3334.0, 6276.0 > > > 0.0 > 0.0 > CELECOXIB $$$$ Row232_1 RDKit 2D 21 23 0 0 0 0 0 0 0 0999 V2000 -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -6.5665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 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 5 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 16 7 1 0 16 11 1 0 21 17 1 0 M END > CHEMBL1175 > CHEMBL2343887, CHEMBL2389181, CHEMBL881220, CHEMBL932525, CHEMBL1051046, CHEMBL1112303, CHEMBL1120511, CHEMBL670175, CHEMBL674998, CHEMBL863614, CHEMBL869836, CHEMBL903473, CHEMBL932890, CHEMBL948472, CHEMBL1024554, CHEMBL1115567 > CHEMBL2389183, CHEMBL881225, CHEMBL931460, CHEMBL1051044, CHEMBL1112301, CHEMBL1120509, CHEMBL805348, CHEMBL804696, CHEMBL2343889, CHEMBL863612, CHEMBL869834, CHEMBL902422, CHEMBL932889, CHEMBL948471, CHEMBL986143, CHEMBL966884, CHEMBL1024553, CHEMBL1115566 > 316.23, 484.0, 370.0, 435.0, 251.19, 435.0, 435.0, 240.0, 240000.0, 870.0, 870.0, 870.0, 660.0, 660.0, 590.0, 1000.0 > 0.24, 4.6, 5.0, 0.501, 5.0, 5.0, 0.8, 790.0, 0.316, 2.3, 6.0, 6.0, 6.0, 6.6, 6.6, 3.0, 3.0, 4.0, 3.0 > http://identifiers.org/pubmed/23347683, , http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/18387300, http://identifiers.org/pubmed/19592243, http://identifiers.org/pubmed/19647430, http://identifiers.org/pubmed/20471260, http://identifiers.org/pubmed/14643350, http://identifiers.org/pubmed/15177457, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/17267217, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/19359175, http://identifiers.org/pubmed/20378347 > , http://identifiers.org/pubmed/16220969, http://identifiers.org/pubmed/18387300, http://identifiers.org/pubmed/19592243, http://identifiers.org/pubmed/19647430, http://identifiers.org/pubmed/20471260, http://identifiers.org/pubmed/14643350, http://identifiers.org/pubmed/15177457, http://identifiers.org/pubmed/23347683, http://identifiers.org/pubmed/16750363, http://identifiers.org/pubmed/16750359, http://identifiers.org/pubmed/17267217, http://identifiers.org/pubmed/18207394, http://identifiers.org/pubmed/18954038, http://identifiers.org/pubmed/18771916, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/19359175, http://identifiers.org/pubmed/20378347 > 1.0 > 1.0 > DULOXETINE $$$$ Row241_1 RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 -4.4918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8901 -7.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 6 16 1 0 16 17 1 6 17 18 1 0 18 19 1 0 19 20 1 6 16 2 1 0 19 2 1 0 15 5 1 0 15 9 1 0 M END > CHEMBL135 > CHEMBL1909143 > CHEMBL1909109 > 11847.0, 14911.0 > 5714.0, 10755.0 > > > 0.0 > 0.0 > ESTRADIOL $$$$ Row241_2 RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.4998 -5.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -6.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 -9.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 6 16 1 0 16 17 1 6 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 3 0 16 2 1 0 19 2 1 0 15 5 1 0 15 9 1 0 M END > CHEMBL691 > CHEMBL1909143 > CHEMBL1909109 > 444.0, 559.0 > 29.0, 54.0 > > > 1.0 > 1.0 > ETHINYL ESTRADIOL $$$$ Row306_1 RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 11 5 1 0 22 15 1 0 M END > CHEMBL926 > CHEMBL1909143 > CHEMBL1909109 > 123.0, 155.0 > 1006.0, 1895.0 > > > 1.0 > 1.0 > DOBUTAMINE $$$$ Row318_8 RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 -2.5838 -2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 -5.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -5.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -4.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -5.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2135 -7.9218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.3237 0.0000 C 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 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 13 2 1 0 7 3 1 0 13 8 1 0 20 14 1 0 M END > CHEMBL781 > CHEMBL1055028, CHEMBL1120738, CHEMBL675649, CHEMBL670049, CHEMBL1629245, CHEMBL1831838, CHEMBL966887, CHEMBL962319, CHEMBL1115567, CHEMBL879868, CHEMBL672997, CHEMBL672989 > CHEMBL805346, CHEMBL805241, CHEMBL807030 > 22.1, 22.1, 45.0, 45.0, 10.0, 22.1, 22.0, 22.1, 22.1, 42.6, 43.0, 42.6 > 50.0, 50.0, 94.0 > http://identifiers.org/pubmed/19722525, http://identifiers.org/pubmed/20462211, http://identifiers.org/pubmed/12213053, http://identifiers.org/pubmed/12213054, http://identifiers.org/pubmed/19883461, http://identifiers.org/pubmed/21916421, http://identifiers.org/pubmed/19329313, http://identifiers.org/pubmed/18951020, http://identifiers.org/pubmed/20378347 > http://identifiers.org/pubmed/12213053, http://identifiers.org/pubmed/12213054 > 1.0 > 1.0 > MAZINDOL $$$$ Row444_1 RDKit 2D 28 30 0 0 0 0 0 0 0 0999 V2000 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 14 21 1 0 21 22 2 0 3 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 10 5 1 0 22 11 1 0 28 23 1 0 M END > CHEMBL83 > CHEMBL1909143 > CHEMBL1909109 > 1462.0, 1841.0 > 1240.0, 2334.0 > > > 0.0 > 0.0 > TAMOXIFEN $$$$ Row444_2 RDKit 2D 29 31 0 0 0 0 0 0 0 0999 V2000 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 15 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 14 9 1 0 23 18 1 0 29 24 1 0 M END > CHEMBL954 > CHEMBL1909143 > CHEMBL1909109 > 623.0, 784.0 > 339.0, 638.0 > > > 1.0 > 1.0 > ENCLOMIPHENE $$$$ Row469_1 RDKit 2D 25 29 0 0 0 0 0 0 0 0999 V2000 1.0180 4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 5.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 7.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 8.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 8.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 10.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 9.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 9.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 11.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 12.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 19 20 1 6 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 3 0 10 2 1 0 14 2 1 0 8 4 2 0 19 13 1 0 22 17 1 0 M END > CHEMBL1479 > CHEMBL1909143 > CHEMBL1909109 > 5436.0, 6842.0 > 8193.0, 15420.0 > > > 0.0 > 0.0 > DANAZOL $$$$ Row518_1 RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 5 23 1 0 23 24 2 0 24 2 1 0 14 10 1 0 21 15 1 0 M END > CHEMBL808 > CHEMBL1909143 > CHEMBL1909109 > 663.0, 835.0 > 225.0, 423.0 > > > 1.0 > 1.0 > ECONAZOLE $$$$ Row518_2 RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 5 23 1 0 23 24 1 0 23 25 2 0 25 2 1 0 14 10 1 0 21 15 1 0 M END > CHEMBL91 > CHEMBL1909143 > CHEMBL1909109 > 1352.0, 1701.0 > 414.0, 778.0 > > > 1.0 > 1.0 > MICONAZOLE $$$$ Row525_1 RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 3.3481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 3.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 5 23 1 0 23 24 2 0 24 2 1 0 14 10 1 0 21 15 1 0 M END > CHEMBL1221 > CHEMBL1909143 > CHEMBL1909109 > 1371.0, 1726.0 > 75.0, 141.0 > > > 1.0 > 1.0 > SULCONAZOLE $$$$ Row526_1 RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 1.0152 -8.4216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -3.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 -1.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 2 1 0 21 5 1 0 12 7 1 0 18 13 1 0 M END > CHEMBL1172 > CHEMBL1909143 > CHEMBL1909109 > 3082.0, 3879.0 > 122.0, 230.0 > > > 0.0 > 1.0 > DESLORATADINE $$$$ Row547_1 RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 2.0494 0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3943 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -2.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -5.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -5.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 6 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 6 2 1 0 9 3 1 0 17 12 1 0 23 18 1 0 M END > CHEMBL1201203 > CHEMBL1909143, CHEMBL673255, CHEMBL673256 > CHEMBL801199, CHEMBL801200 > 193.0, 312.0, 312.0, 243.0 > 24100.0, 24100.0 > , http://identifiers.org/pubmed/8027983, http://identifiers.org/pubmed/8558504 > http://identifiers.org/pubmed/8027983, http://identifiers.org/pubmed/8558504 > 1.0 > 0.0 > BENZTROPINE $$$$ Row548_1 RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4918 5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8037 6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 7.5702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 5 24 1 0 24 25 1 0 24 26 2 0 26 2 1 0 15 11 1 0 22 16 1 0 M END > CHEMBL1262 > CHEMBL1909143 > CHEMBL1909109 > 2109.8, 2655.5 > 425.1, 800.1 > > > 0.0 > 1.0 > OXICONAZOLE $$$$ Row572_1 RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 14 24 1 0 24 25 2 0 25 3 1 0 24 6 1 0 13 8 1 0 22 17 1 0 M END > CHEMBL479 > CHEMBL1909143 > CHEMBL1909109 > 1888.0, 2376.0 > 399.0, 751.0 > > > 0.0 > 1.0 > THIORIDAZINE $$$$ Row590_1 RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 8.2500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -9.0933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -8.5442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -7.0442 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 22 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 7 29 1 0 29 30 1 0 30 4 1 0 24 11 1 0 17 12 1 0 24 19 1 0 M END > CHEMBL726 > CHEMBL1909143 > CHEMBL1909109 > 1631.0, 2053.0 > 793.0, 1492.0 > > > 0.0 > 1.0 > FLUPHENAZINE $$$$ Row590_2 RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 5 24 1 0 24 25 1 0 25 2 1 0 23 9 1 0 15 10 1 0 23 17 1 0 M END > CHEMBL728 > CHEMBL1909143 > CHEMBL1909109 > 1379.0, 1735.0 > 621.0, 1169.0 > > > 1.0 > 1.0 > PROCHLORPERAZINE $$$$ Row608_1 RDKit 2D 24 27 0 0 0 0 0 0 0 0999 V2000 2.2655 10.0169 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 9.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 8.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 10.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 10.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 8.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 9.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 8.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 7.2357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 6.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 5 1 1 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 7 2 1 0 13 8 1 0 24 16 1 0 23 19 1 0 M END > CHEMBL490 > CHEMBL884749, CHEMBL1909143 > CHEMBL884752, CHEMBL900437, CHEMBL964690, CHEMBL964691, CHEMBL1001385, CHEMBL1001386, CHEMBL1629201, CHEMBL1909109, CHEMBL2351265, CHEMBL986143 > 400.0, 534.0, 672.0 > 0.04, 0.09, 0.42, 0.38, 0.42, 0.38, 0.251, 0.043, 0.2, 2.0, 0.08 > http://identifiers.org/pubmed/16162005, > http://identifiers.org/pubmed/16162005, http://identifiers.org/pubmed/17900912, http://identifiers.org/pubmed/18487050, http://identifiers.org/pubmed/18644726, http://identifiers.org/pubmed/19883461, , http://identifiers.org/pubmed/23477943, http://identifiers.org/pubmed/18771916 > 1.0 > 1.0 > PAROXETINE $$$$ Row611_1 RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 -1.3038 1.8724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 1.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 2.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 0.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 7 2 1 0 14 9 1 0 20 15 1 0 25 21 1 0 M END > CHEMBL104 > CHEMBL1909143 > CHEMBL1909109 > 4434.0, 5581.0 > 3060.0, 5760.0 > > > 0.0 > 0.0 > CLOTRIMAZOLE $$$$ Row683_1 RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 -17.0302 -4.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6599 -3.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5031 -1.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7166 -1.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5598 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1895 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9760 0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1327 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9192 -2.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5489 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3354 -2.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9651 -1.9109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7515 -2.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 -2.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 -0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 8 3 1 0 30 18 1 0 30 22 2 0 29 24 1 0 M END > CHEMBL723 > CHEMBL1909143 > CHEMBL1909109 > 671.0, 845.0 > 118.0, 221.0 > > > 1.0 > 1.0 > CARVEDILOL $$$$ Row685_1 RDKit 2D 33 37 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 13 3 1 0 11 5 1 0 21 16 1 0 33 24 1 0 32 27 1 0 M END > CHEMBL707 > CHEMBL1909143 > CHEMBL1909109 > 149.0, 188.0 > 1428.0, 2688.0 > > > 1.0 > 0.0 > DOXAZOSIN $$$$ Row723_1 RDKit 2D 36 40 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3701 3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2554 4.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4122 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0419 6.6218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0382 5.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7882 4.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5500 1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4317 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9235 2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5336 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0254 1.4219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.6519 0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1602 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2785 -0.6916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 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 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 26 1 0 19 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 13 35 1 0 35 36 2 0 9 4 1 0 36 10 1 0 26 16 1 0 25 21 1 0 33 27 1 0 M END > CHEMBL1306 > CHEMBL1909143 > CHEMBL1909109 > 4347.0, 5472.0 > 6086.0, 11456.0 > > > 0.0 > 0.0 > TERCONAZOLE $$$$ Row724_1 RDKit 2D 36 40 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 0.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0583 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3701 3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2554 4.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4122 6.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0419 6.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0382 5.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7882 4.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6317 2.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5500 1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4317 3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9235 2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5336 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0254 1.4219 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -15.6519 0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1602 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2785 -0.6916 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 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 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 16 15 1 6 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 6 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 26 1 0 19 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 13 35 1 0 35 36 2 0 9 4 1 0 36 10 1 0 26 16 1 0 25 21 1 0 33 27 1 0 M END > CHEMBL295698 > CHEMBL1909143 > CHEMBL1909109 > 18685.0, 23517.0 > 282.0, 531.0 > > > 0.0 > 1.0 > KETOCONAZOLE $$$$ Row728_1 RDKit 2D 34 38 0 0 0 0 0 0 0 0999 V2000 -12.9904 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6913 -10.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -7.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0990 0.8256 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -9.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0933 -10.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 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 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 6 33 1 0 33 34 2 0 34 3 1 0 14 9 1 0 24 16 1 0 23 18 1 0 32 26 1 0 M END > CHEMBL296419 > CHEMBL1909143 > CHEMBL1909109 > 793.0, 998.0 > 700.0, 1318.0 > > > 1.0 > 1.0 > ASTEMIZOLE $$$$ Row739_1 RDKit 2D 34 38 0 0 0 0 0 0 0 0999 V2000 0.0000 -9.6073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0990 0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5256 0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6403 1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0669 0.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3787 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8053 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9200 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6082 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1816 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 2 0 7 2 1 0 17 8 2 0 16 10 1 0 34 20 1 0 32 27 1 0 M END > CHEMBL81 > CHEMBL1909143 > CHEMBL1909109 > 1485.0, 1869.0 > 1900.0, 3576.0 > > > 0.0 > 0.0 > RALOXIFENE $$$$