smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(COC(=O)c2cc([N-]S(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)cc1 ZINC000003297058 552343548 /nfs/dbraw/zinc/34/35/48/552343548.db2.gz LRCKWJRCZZXSTB-UHFFFAOYSA-N -1 2 559.672 4.640 50 30 KJEALM Cc1cc(NS(=O)(=O)c2ccc(NC([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)no1 ZINC000008681148 553112316 /nfs/dbraw/zinc/11/23/16/553112316.db2.gz CNDXTSFATZIFGG-UHFFFAOYSA-N -1 2 596.350 4.874 50 30 KJEALM Cc1nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000008965064 553195067 /nfs/dbraw/zinc/19/50/67/553195067.db2.gz XJTJSTQOYJCRCA-UHFFFAOYSA-N -1 2 503.751 4.958 50 30 KJEALM Cc1nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000008965064 553195065 /nfs/dbraw/zinc/19/50/65/553195065.db2.gz XJTJSTQOYJCRCA-UHFFFAOYSA-N -1 2 503.751 4.958 50 30 KJEALM Cc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000008965064 553195063 /nfs/dbraw/zinc/19/50/63/553195063.db2.gz XJTJSTQOYJCRCA-UHFFFAOYSA-N -1 2 503.751 4.958 50 30 KJEALM CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009287852 553234239 /nfs/dbraw/zinc/23/42/39/553234239.db2.gz YAQRMTYGBDDAOO-GDHFJQHYSA-N -1 2 503.580 4.944 50 30 KJEALM CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009287852 553234237 /nfs/dbraw/zinc/23/42/37/553234237.db2.gz YAQRMTYGBDDAOO-GDHFJQHYSA-N -1 2 503.580 4.944 50 30 KJEALM CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009287853 553234231 /nfs/dbraw/zinc/23/42/31/553234231.db2.gz YAQRMTYGBDDAOO-JIDDHEAESA-N -1 2 503.580 4.944 50 30 KJEALM CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009287853 553234229 /nfs/dbraw/zinc/23/42/29/553234229.db2.gz YAQRMTYGBDDAOO-JIDDHEAESA-N -1 2 503.580 4.944 50 30 KJEALM COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009850440 553312571 /nfs/dbraw/zinc/31/25/71/553312571.db2.gz WNCRQFSCFRFQJP-RPHWMWBOSA-N -1 2 507.543 4.693 50 30 KJEALM COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009850440 553312568 /nfs/dbraw/zinc/31/25/68/553312568.db2.gz WNCRQFSCFRFQJP-RPHWMWBOSA-N -1 2 507.543 4.693 50 30 KJEALM COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009850442 553312616 /nfs/dbraw/zinc/31/26/16/553312616.db2.gz WNCRQFSCFRFQJP-DSWYMIRZSA-N -1 2 507.543 4.693 50 30 KJEALM COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009850442 553312614 /nfs/dbraw/zinc/31/26/14/553312614.db2.gz WNCRQFSCFRFQJP-DSWYMIRZSA-N -1 2 507.543 4.693 50 30 KJEALM Cc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000060188482 554502834 /nfs/dbraw/zinc/50/28/34/554502834.db2.gz JAMQBZWFFQAFBE-BRJLIKDPSA-N -1 2 560.487 4.852 50 30 KJEALM CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960223 553869263 /nfs/dbraw/zinc/86/92/63/553869263.db2.gz YAZDBFQTJNJXEU-LKIAPMPTSA-N -1 2 547.589 4.673 50 30 KJEALM CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960223 553869261 /nfs/dbraw/zinc/86/92/61/553869261.db2.gz YAZDBFQTJNJXEU-LKIAPMPTSA-N -1 2 547.589 4.673 50 30 KJEALM CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960224 553869289 /nfs/dbraw/zinc/86/92/89/553869289.db2.gz YAZDBFQTJNJXEU-SUYRBLAESA-N -1 2 547.589 4.673 50 30 KJEALM CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960224 553869285 /nfs/dbraw/zinc/86/92/85/553869285.db2.gz YAZDBFQTJNJXEU-SUYRBLAESA-N -1 2 547.589 4.673 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960313 553870386 /nfs/dbraw/zinc/87/03/86/553870386.db2.gz CFPAPMINBWVLBB-XIEXQXBSSA-N -1 2 591.642 4.739 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960313 553870382 /nfs/dbraw/zinc/87/03/82/553870382.db2.gz CFPAPMINBWVLBB-XIEXQXBSSA-N -1 2 591.642 4.739 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960314 553870394 /nfs/dbraw/zinc/87/03/94/553870394.db2.gz CFPAPMINBWVLBB-HAIIOQGTSA-N -1 2 591.642 4.739 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960314 553870390 /nfs/dbraw/zinc/87/03/90/553870390.db2.gz CFPAPMINBWVLBB-HAIIOQGTSA-N -1 2 591.642 4.739 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960325 553870218 /nfs/dbraw/zinc/87/02/18/553870218.db2.gz BZUWQQYYDBEOEK-UFTYEHDASA-N -1 2 531.590 4.722 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960325 553870217 /nfs/dbraw/zinc/87/02/17/553870217.db2.gz BZUWQQYYDBEOEK-UFTYEHDASA-N -1 2 531.590 4.722 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960326 553870354 /nfs/dbraw/zinc/87/03/54/553870354.db2.gz BZUWQQYYDBEOEK-PYPJAORVSA-N -1 2 531.590 4.722 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960326 553870349 /nfs/dbraw/zinc/87/03/49/553870349.db2.gz BZUWQQYYDBEOEK-PYPJAORVSA-N -1 2 531.590 4.722 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960355 553870684 /nfs/dbraw/zinc/87/06/84/553870684.db2.gz XZSRSLRCTDEFMS-NKPIAXQISA-N -1 2 563.607 4.904 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960355 553870683 /nfs/dbraw/zinc/87/06/83/553870683.db2.gz XZSRSLRCTDEFMS-NKPIAXQISA-N -1 2 563.607 4.904 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960356 553870591 /nfs/dbraw/zinc/87/05/91/553870591.db2.gz XZSRSLRCTDEFMS-YYPLBKOFSA-N -1 2 563.607 4.904 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960356 553870588 /nfs/dbraw/zinc/87/05/88/553870588.db2.gz XZSRSLRCTDEFMS-YYPLBKOFSA-N -1 2 563.607 4.904 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960361 553870979 /nfs/dbraw/zinc/87/09/79/553870979.db2.gz NNJITOMQCBXENO-VYBVFNFSSA-N -1 2 545.617 4.765 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960361 553870974 /nfs/dbraw/zinc/87/09/74/553870974.db2.gz NNJITOMQCBXENO-VYBVFNFSSA-N -1 2 545.617 4.765 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960362 553871052 /nfs/dbraw/zinc/87/10/52/553871052.db2.gz NNJITOMQCBXENO-ZDESHFQZSA-N -1 2 545.617 4.765 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960362 553871048 /nfs/dbraw/zinc/87/10/48/553871048.db2.gz NNJITOMQCBXENO-ZDESHFQZSA-N -1 2 545.617 4.765 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960385 553870996 /nfs/dbraw/zinc/87/09/96/553870996.db2.gz AJOIZHCRAVEYGJ-VYBVFNFSSA-N -1 2 561.616 4.731 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960385 553870992 /nfs/dbraw/zinc/87/09/92/553870992.db2.gz AJOIZHCRAVEYGJ-VYBVFNFSSA-N -1 2 561.616 4.731 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960386 553870970 /nfs/dbraw/zinc/87/09/70/553870970.db2.gz AJOIZHCRAVEYGJ-ZDESHFQZSA-N -1 2 561.616 4.731 50 30 KJEALM CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960386 553870965 /nfs/dbraw/zinc/87/09/65/553870965.db2.gz AJOIZHCRAVEYGJ-ZDESHFQZSA-N -1 2 561.616 4.731 50 30 KJEALM C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000097960580 553872720 /nfs/dbraw/zinc/87/27/20/553872720.db2.gz XSIATILLWCWALB-WSDLNYQXSA-N -1 2 556.527 4.936 50 30 KJEALM COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100172515 554239118 /nfs/dbraw/zinc/23/91/18/554239118.db2.gz GKHKXBRMWLJKRV-WNFIAYLZSA-N -1 2 563.632 4.614 50 30 KJEALM COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100172515 554239113 /nfs/dbraw/zinc/23/91/13/554239113.db2.gz GKHKXBRMWLJKRV-WNFIAYLZSA-N -1 2 563.632 4.614 50 30 KJEALM COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100172517 554238992 /nfs/dbraw/zinc/23/89/92/554238992.db2.gz GKHKXBRMWLJKRV-AZTNMLBSSA-N -1 2 563.632 4.614 50 30 KJEALM COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100172517 554238983 /nfs/dbraw/zinc/23/89/83/554238983.db2.gz GKHKXBRMWLJKRV-AZTNMLBSSA-N -1 2 563.632 4.614 50 30 KJEALM O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCc1ccccc1)C(F)(F)F ZINC000102055339 554872670 /nfs/dbraw/zinc/87/26/70/554872670.db2.gz XSYVXKJPMAPELN-GOSISDBHSA-N -1 2 534.350 4.727 50 30 KJEALM O=C([N-]Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCc1ccccc1)C(F)(F)F ZINC000102055344 554872610 /nfs/dbraw/zinc/87/26/10/554872610.db2.gz XSYVXKJPMAPELN-SFHVURJKSA-N -1 2 534.350 4.727 50 30 KJEALM COC(=O)C[C@@H](c1ccc2ncccc2c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc3ncccc3c2)C(=O)C1=O ZINC000217942495 1066506825 /nfs/dbraw/zinc/50/68/25/1066506825.db2.gz GRYWMKXQVGPOQK-SZPZYZBQSA-N -1 2 566.566 4.553 50 30 KJEALM COC(=O)C[C@H](c1ccc2ncccc2c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc3ncccc3c2)C(=O)C1=O ZINC000217942495 1066506819 /nfs/dbraw/zinc/50/68/19/1066506819.db2.gz GRYWMKXQVGPOQK-SZPZYZBQSA-N -1 2 566.566 4.553 50 30 KJEALM COC(=O)C[C@@H](c1ccc(SC)cc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccc(SC)cc2)C(=O)C1=O ZINC000218018373 1066506808 /nfs/dbraw/zinc/50/68/08/1066506808.db2.gz YDVGSOQWRPTDFQ-BGYRXZFFSA-N -1 2 556.658 4.900 50 30 KJEALM COC(=O)C[C@H](c1ccc(SC)cc1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2ccc(SC)cc2)C(=O)C1=O ZINC000218018373 1066506801 /nfs/dbraw/zinc/50/68/01/1066506801.db2.gz YDVGSOQWRPTDFQ-BGYRXZFFSA-N -1 2 556.658 4.900 50 30 KJEALM O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000254310525 1067142666 /nfs/dbraw/zinc/14/26/66/1067142666.db2.gz XATPVFDRNCQOGB-UHFFFAOYSA-N -1 2 572.449 4.743 50 30 KJEALM Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000886005254 1066513656 /nfs/dbraw/zinc/51/36/56/1066513656.db2.gz DPOWQSGWMZABTR-UHFFFAOYSA-N -1 2 554.972 4.687 50 30 KJEALM