smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C[N@@H+](CCn1cc(C)cn1)Cc1cc(Cl)ccc1O ZINC000732202833 577156198 /nfs/dbraw/zinc/15/61/98/577156198.db2.gz GIISYJOSTZOEIS-UHFFFAOYSA-N -1 2 337.807 2.226 10 10 EECELM O=C(NC1CC1)N[C@H]1CC[N@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000293516280 464409561 /nfs/dbraw/zinc/40/95/61/464409561.db2.gz COAOGHRABAXASN-NSHDSACASA-N -1 2 327.787 2.221 10 10 EECELM O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1[O-] ZINC000133739698 678706880 /nfs/dbraw/zinc/70/68/80/678706880.db2.gz MQELNJSKGHREAK-UHFFFAOYSA-N -1 2 329.721 2.150 10 10 EECELM OCc1cn([C@@H]2CCC[N@@H+](Cc3cc(Cl)c(F)cc3O)C2)nn1 ZINC000293590693 464413550 /nfs/dbraw/zinc/41/35/50/464413550.db2.gz IKORWGBDLQZUQM-GFCCVEGCSA-N -1 2 340.786 2.106 10 10 EECELM O=C([O-])Cc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2O)c1 ZINC000753018474 577780168 /nfs/dbraw/zinc/78/01/68/577780168.db2.gz WYFFJJOKEPWZDT-UHFFFAOYSA-N -1 2 343.307 2.098 10 10 EECELM O=C(NCc1cc(Cl)cc(Cl)c1O)C1C[NH+]([C@H]2CCOC2)C1 ZINC000897769416 691769836 /nfs/dbraw/zinc/76/98/36/691769836.db2.gz PBSKCKNBKZCBNG-LBPRGKRZSA-N -1 2 345.226 2.036 10 10 EECELM C[C@@H]1CN(Cc2cccc(Br)c2O)[C@@H](C)C[N@H+]1CCO ZINC000841891606 1315631236 /nfs/dbraw/zinc/63/12/36/1315631236.db2.gz MOQPFNVILMTNQE-NEPJUHHUSA-N -1 2 343.265 2.042 10 10 EECELM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1cc(F)cc(F)c1O ZINC000753017018 577780185 /nfs/dbraw/zinc/78/01/85/577780185.db2.gz RTRCUPVJRFKYPU-UHFFFAOYSA-N -1 2 347.270 2.309 10 10 EECELM Cc1c(NS(=O)(=O)c2cc(F)cc(F)c2O)cccc1C(=O)[O-] ZINC000753019927 577780270 /nfs/dbraw/zinc/78/02/70/577780270.db2.gz ZOIMBIJTHHJTCS-UHFFFAOYSA-N -1 2 343.307 2.478 10 10 EECELM O=C1OCC[C@@H]2C[N@H+](Cc3ccc(Br)cc3O)CCN12 ZINC000824949748 788369437 /nfs/dbraw/zinc/36/94/37/788369437.db2.gz PASPYJQLCJRWAH-GFCCVEGCSA-N -1 2 341.205 2.181 10 10 EECELM C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1Cc1cccc(Br)c1O ZINC000841891607 1315631356 /nfs/dbraw/zinc/63/13/56/1315631356.db2.gz MOQPFNVILMTNQE-NWDGAFQWSA-N -1 2 343.265 2.042 10 10 EECELM COc1ccsc1S(=O)(=O)[N-]c1ccc(O)c([N+](=O)[O-])c1 ZINC000775288535 577434256 /nfs/dbraw/zinc/43/42/56/577434256.db2.gz PJOKWYJFASJHTI-UHFFFAOYSA-N -1 2 330.343 2.171 10 10 EECELM O=[N+]([O-])c1cc(NS(=O)(=O)c2cccc(Cl)c2[O-])ccc1O ZINC000821198216 786632821 /nfs/dbraw/zinc/63/28/21/786632821.db2.gz LINODUWIRBHBOC-UHFFFAOYSA-N -1 2 344.732 2.460 10 10 EECELM O=C(NCc1cc(Cl)cc(Cl)c1O)C1C[NH+]([C@@H]2CCOC2)C1 ZINC000897769414 691769901 /nfs/dbraw/zinc/76/99/01/691769901.db2.gz PBSKCKNBKZCBNG-GFCCVEGCSA-N -1 2 345.226 2.036 10 10 EECELM O=C1OCC[C@H]2C[N@H+](Cc3ccc(Br)cc3O)CCN12 ZINC000824949752 788369616 /nfs/dbraw/zinc/36/96/16/788369616.db2.gz PASPYJQLCJRWAH-LBPRGKRZSA-N -1 2 341.205 2.181 10 10 EECELM Cc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2O)c(C(=O)[O-])c1 ZINC000753015530 577780190 /nfs/dbraw/zinc/78/01/90/577780190.db2.gz NNGIDDYUDYOQNL-UHFFFAOYSA-N -1 2 343.307 2.478 10 10 EECELM Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000821197695 786632795 /nfs/dbraw/zinc/63/27/95/786632795.db2.gz GURPPBFAOPEXOA-UHFFFAOYSA-N -1 2 339.270 2.440 10 10 EECELM O=C1OCC[C@H]2C[N@@H+](Cc3c(O)cccc3Br)CCN12 ZINC000862252251 1295772632 /nfs/dbraw/zinc/77/26/32/1295772632.db2.gz DNEUBGZQIHQWTL-JTQLQIEISA-N -1 2 341.205 2.181 10 10 EECELM O=C(NC1CC1)N[C@@H]1CC[N@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000293516276 464409464 /nfs/dbraw/zinc/40/94/64/464409464.db2.gz COAOGHRABAXASN-LLVKDONJSA-N -1 2 327.787 2.221 10 10 EECELM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000013464061 683790421 /nfs/dbraw/zinc/79/04/21/683790421.db2.gz IJBOBIJVSHZGAI-UHFFFAOYSA-N -1 2 329.280 2.169 10 10 EECELM COc1ccc(OC)c(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c1 ZINC000753014544 576611752 /nfs/dbraw/zinc/61/17/52/576611752.db2.gz AYDJKKLTLVQOFT-UHFFFAOYSA-N -1 2 345.323 2.488 10 10 EECELM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(F)cc(F)c2O)c1 ZINC000753014544 576611756 /nfs/dbraw/zinc/61/17/56/576611756.db2.gz AYDJKKLTLVQOFT-UHFFFAOYSA-N -1 2 345.323 2.488 10 10 EECELM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)cc(F)c2O)ccc1F ZINC000753016289 577780201 /nfs/dbraw/zinc/78/02/01/577780201.db2.gz HBFWXIAQIKSSHG-UHFFFAOYSA-N -1 2 347.270 2.309 10 10 EECELM COCCN1CCC[N@H+](Cc2cc(Cl)c(C)cc2O)CC1=O ZINC000825658476 1198509330 /nfs/dbraw/zinc/50/93/30/1198509330.db2.gz OZJNJBZCCWXLPS-UHFFFAOYSA-N -1 2 326.824 2.035 10 10 EECELM OCc1cn([C@H]2CCC[N@@H+](Cc3cc(Cl)c(F)cc3O)C2)nn1 ZINC000293590696 464413338 /nfs/dbraw/zinc/41/33/38/464413338.db2.gz IKORWGBDLQZUQM-LBPRGKRZSA-N -1 2 340.786 2.106 10 10 EECELM Cc1cc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cnc1Cl ZINC000133736131 675120310 /nfs/dbraw/zinc/12/03/10/675120310.db2.gz CTBUPYBWAVUCKC-UHFFFAOYSA-N -1 2 343.748 2.458 10 10 EECELM Cc1nc(Cl)ccc1S(=O)(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000808106504 812460102 /nfs/dbraw/zinc/46/01/02/812460102.db2.gz CHPAVMFYLAZKCM-UHFFFAOYSA-N -1 2 343.748 2.458 10 10 EECELM COCC[N@H+](Cc1cc(Cl)cc(C(C)=O)c1O)[C@H]1CCOC1 ZINC000786189084 806708246 /nfs/dbraw/zinc/70/82/46/806708246.db2.gz GSVNVXXIORAOBZ-AWEZNQCLSA-N -1 2 327.808 2.486 10 10 EECELM COC(=O)c1sccc1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000753018296 577780162 /nfs/dbraw/zinc/78/01/62/577780162.db2.gz LSIDHXKQOQCIJJ-UHFFFAOYSA-N -1 2 349.336 2.319 10 10 EECELM CCc1ncc(S(=O)(=O)[N-]c2ccc(O)c([N+](=O)[O-])c2)s1 ZINC000775286294 577434098 /nfs/dbraw/zinc/43/40/98/577434098.db2.gz MNZFNBUJXAVVLM-UHFFFAOYSA-N -1 2 329.359 2.120 10 10 EECELM CC(C)c1ncc2c(n1)CC[N@@H+](Cc1cc3c(cc1O)OC[C@H]3O)C2 ZINC000527614495 317230303 /nfs/dbraw/zinc/23/03/03/317230303.db2.gz BHJWMBWWEHTTPQ-QGZVFWFLSA-N -1 2 341.411 2.290 10 10 EECELM CC(C)Cn1cc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])cn1 ZINC000753014015 577780048 /nfs/dbraw/zinc/78/00/48/577780048.db2.gz DCZBODOYIXIOQQ-UHFFFAOYSA-N -1 2 331.344 2.324 10 10 EECELM O=C1OCC[C@@H]2C[N@@H+](Cc3c(O)cccc3Br)CCN12 ZINC000862252253 1295771610 /nfs/dbraw/zinc/77/16/10/1295771610.db2.gz DNEUBGZQIHQWTL-SNVBAGLBSA-N -1 2 341.205 2.181 10 10 EECELM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1O ZINC000753015852 577780154 /nfs/dbraw/zinc/78/01/54/577780154.db2.gz GZABUZDQSDPNDL-UHFFFAOYSA-N -1 2 343.307 2.258 10 10 EECELM COCC[N@H+](Cc1cc(Cl)cc(C(C)=O)c1O)[C@@H]1CCOC1 ZINC000786189088 806708326 /nfs/dbraw/zinc/70/83/26/806708326.db2.gz GSVNVXXIORAOBZ-CQSZACIVSA-N -1 2 327.808 2.486 10 10 EECELM COc1cc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)ccc1O ZINC000797820463 1304845326 /nfs/dbraw/zinc/84/53/26/1304845326.db2.gz YUXXCBFULZIGPO-UHFFFAOYSA-N -1 2 343.382 2.270 10 10 EECELM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cc(F)cc(F)c1O ZINC000753016170 576611705 /nfs/dbraw/zinc/61/17/05/576611705.db2.gz GQBDUCDEEIXDQJ-UHFFFAOYSA-N -1 2 347.270 2.309 10 10 EECELM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cc(F)c(F)cc1F ZINC000776433339 577459800 /nfs/dbraw/zinc/45/98/00/577459800.db2.gz QRTONRFHUWHFDR-UHFFFAOYSA-N -1 2 347.270 2.309 10 10 EECELM C[C@H]1C[N@@H+](CCO)[C@@H](C)CN1Cc1cccc(Br)c1O ZINC000841891608 1315631056 /nfs/dbraw/zinc/63/10/56/1315631056.db2.gz MOQPFNVILMTNQE-RYUDHWBXSA-N -1 2 343.265 2.042 10 10 EECELM CCOc1ncccc1NS(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC000821157298 786637795 /nfs/dbraw/zinc/63/77/95/786637795.db2.gz GZBPGOKFIZEHRF-UHFFFAOYSA-N -1 2 330.312 2.265 10 10 EECELM CC(C)c1ncc2c(n1)CC[N@@H+](Cc1cc3c(cc1O)OC[C@@H]3O)C2 ZINC000527614494 317230338 /nfs/dbraw/zinc/23/03/38/317230338.db2.gz BHJWMBWWEHTTPQ-KRWDZBQOSA-N -1 2 341.411 2.290 10 10 EECELM COc1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2O)c(OC)c1 ZINC000753014672 577780112 /nfs/dbraw/zinc/78/01/12/577780112.db2.gz CIRXAEKPBDFFDJ-UHFFFAOYSA-N -1 2 345.323 2.488 10 10 EECELM Cc1cc(NS(=O)(=O)c2cc(F)cc(F)c2O)ccc1C(=O)[O-] ZINC000753018286 577780171 /nfs/dbraw/zinc/78/01/71/577780171.db2.gz VFDBZSVOGQGSJF-UHFFFAOYSA-N -1 2 343.307 2.478 10 10 EECELM O=C([O-])c1cccc(NS(=O)(=O)c2cc(F)cc(F)c2O)c1 ZINC000753023036 577780348 /nfs/dbraw/zinc/78/03/48/577780348.db2.gz ZSMQTXALJGHYSU-UHFFFAOYSA-N -1 2 329.280 2.169 10 10 EECELM