smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)c1)c1ccccc1[O-] ZINC000027517754 563044547 /nfs/dbraw/zinc/04/45/47/563044547.db2.gz JROHDXNIWULULC-FQEVSTJZSA-N -1 1 467.503 2.266 1 30 JEEFMM CC(C)(C)c1nc(N2CCN(CCCCn3cc(C#N)c(=O)[n-]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567693 563069846 /nfs/dbraw/zinc/06/98/46/563069846.db2.gz UHBDOJLDXNFRPT-UHFFFAOYSA-N -1 1 479.507 2.117 1 30 JEEFMM CCOC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1 ZINC000038255721 563133599 /nfs/dbraw/zinc/13/35/99/563133599.db2.gz LWUMYRAPPSSZQT-UHFFFAOYSA-N -1 1 470.910 2.476 1 30 JEEFMM CCOC(=O)c1cnc(N2CCN(C([O-])=NS(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1 ZINC000038255721 563133600 /nfs/dbraw/zinc/13/36/00/563133600.db2.gz LWUMYRAPPSSZQT-UHFFFAOYSA-N -1 1 470.910 2.476 1 30 JEEFMM COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)[N-]C(=O)NC2CCCCC2)CC1 ZINC000039200845 563136407 /nfs/dbraw/zinc/13/64/07/563136407.db2.gz WQTOENUDTZJRED-UHFFFAOYSA-N -1 1 467.592 2.003 1 30 JEEFMM CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCS(=O)(=O)CC3)c2)CC1 ZINC000029046591 563092510 /nfs/dbraw/zinc/09/25/10/563092510.db2.gz VHOZQGFKMQDWHA-UHFFFAOYSA-N -1 1 467.551 2.461 1 30 JEEFMM C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000027554919 563046267 /nfs/dbraw/zinc/04/62/67/563046267.db2.gz GCVZBRULNGAXOG-LLVKDONJSA-N -1 1 456.864 2.247 1 30 JEEFMM C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(Cl)cc1 ZINC000027554919 563046268 /nfs/dbraw/zinc/04/62/68/563046268.db2.gz GCVZBRULNGAXOG-LLVKDONJSA-N -1 1 456.864 2.247 1 30 JEEFMM CNC(=O)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC ZINC000001484262 562920197 /nfs/dbraw/zinc/92/01/97/562920197.db2.gz YFONVZWQVIAOKI-UHFFFAOYSA-N -1 1 455.920 2.152 1 30 JEEFMM CNC([O-])=NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC ZINC000001484262 562920198 /nfs/dbraw/zinc/92/01/98/562920198.db2.gz YFONVZWQVIAOKI-UHFFFAOYSA-N -1 1 455.920 2.152 1 30 JEEFMM C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000026295219 563025881 /nfs/dbraw/zinc/02/58/81/563025881.db2.gz YYVYYZKXBIBOOF-LLVKDONJSA-N -1 1 456.864 2.247 1 30 JEEFMM C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C([O-])=NS(=O)(=O)c1ccc(Cl)cc1 ZINC000026295219 563025882 /nfs/dbraw/zinc/02/58/82/563025882.db2.gz YYVYYZKXBIBOOF-LLVKDONJSA-N -1 1 456.864 2.247 1 30 JEEFMM C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1 ZINC000027519636 563044790 /nfs/dbraw/zinc/04/47/90/563044790.db2.gz OEPBAOFLMFOFDM-IBGZPJMESA-N -1 1 478.509 2.035 1 30 JEEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1)CC(C)(C)CC2 ZINC000028565603 563069448 /nfs/dbraw/zinc/06/94/48/563069448.db2.gz SVAUSVPSTINRRQ-UHFFFAOYSA-N -1 1 486.616 2.175 1 30 JEEFMM COc1ccc(CCNC(=O)[C@H](CC#Cc2ccc(F)cc2F)NC[P@](=O)([O-])O)cc1OC ZINC000013779394 562991473 /nfs/dbraw/zinc/99/14/73/562991473.db2.gz XVKUEQXMAPGNSH-IBGZPJMESA-N -1 1 482.420 2.176 1 30 JEEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCN(C)CC1)CC(C)(C)CC2 ZINC000028565353 563069424 /nfs/dbraw/zinc/06/94/24/563069424.db2.gz WAMIWEPNSIHPHZ-UHFFFAOYSA-N -1 1 458.606 2.258 1 30 JEEFMM CCOC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccccc3)CC2)c(Cl)c1 ZINC000035820889 563120463 /nfs/dbraw/zinc/12/04/63/563120463.db2.gz PHZXEFQHQGATEP-UHFFFAOYSA-N -1 1 452.920 2.337 1 30 JEEFMM CCOC(=O)c1cnc(N2CCN(C([O-])=NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1 ZINC000035820889 563120464 /nfs/dbraw/zinc/12/04/64/563120464.db2.gz PHZXEFQHQGATEP-UHFFFAOYSA-N -1 1 452.920 2.337 1 30 JEEFMM C=CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1 ZINC000027519638 563044769 /nfs/dbraw/zinc/04/47/69/563044769.db2.gz OEPBAOFLMFOFDM-LJQANCHMSA-N -1 1 478.509 2.035 1 30 JEEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1C ZINC000034844182 563116826 /nfs/dbraw/zinc/11/68/26/563116826.db2.gz PRVVDXMDRTTWIS-UHFFFAOYSA-N -1 1 471.539 2.004 1 30 JEEFMM CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)Cc3ccccc3)CC2)nc1C ZINC000034844182 563116827 /nfs/dbraw/zinc/11/68/27/563116827.db2.gz PRVVDXMDRTTWIS-UHFFFAOYSA-N -1 1 471.539 2.004 1 30 JEEFMM CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1C ZINC000034844181 563116797 /nfs/dbraw/zinc/11/67/97/563116797.db2.gz XBDVSNZJEZABEP-UHFFFAOYSA-N -1 1 485.566 2.441 1 30 JEEFMM CCOC(=O)c1cc(C#N)c(N2CCC(NC([O-])=NS(=O)(=O)Cc3ccccc3)CC2)nc1C ZINC000034844181 563116798 /nfs/dbraw/zinc/11/67/98/563116798.db2.gz XBDVSNZJEZABEP-UHFFFAOYSA-N -1 1 485.566 2.441 1 30 JEEFMM C#CC[N@@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1 ZINC000026664005 563032947 /nfs/dbraw/zinc/03/29/47/563032947.db2.gz ZFHXKQTVJQOCPS-QFIPXVFZSA-N -1 1 475.501 2.211 1 30 JEEFMM C#CC[N@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1 ZINC000026664005 563032948 /nfs/dbraw/zinc/03/29/48/563032948.db2.gz ZFHXKQTVJQOCPS-QFIPXVFZSA-N -1 1 475.501 2.211 1 30 JEEFMM COC(=O)CC[C@H](NC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O)C(=O)[O-] ZINC000040848468 563149616 /nfs/dbraw/zinc/14/96/16/563149616.db2.gz SCYWZWOOQQSOPH-KMGGXTPGSA-N -1 1 487.461 2.405 1 30 in-vivo JEEFMM CNC(=O)[N-]S(=O)(=O)c1cc2c(cc1OC)OCC[C@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000002005520 562924496 /nfs/dbraw/zinc/92/44/96/562924496.db2.gz DPISPFXNRFHGGE-LBPRGKRZSA-N -1 1 497.957 2.475 1 30 JEEFMM CNC([O-])=NS(=O)(=O)c1cc2c(cc1OC)OCC[C@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000002005520 562924498 /nfs/dbraw/zinc/92/44/98/562924498.db2.gz DPISPFXNRFHGGE-LBPRGKRZSA-N -1 1 497.957 2.475 1 30 JEEFMM CNC(=O)[N-]S(=O)(=O)c1cc2c(cc1OC)OCC[C@@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000004394313 562933306 /nfs/dbraw/zinc/93/33/06/562933306.db2.gz DPISPFXNRFHGGE-GFCCVEGCSA-N -1 1 497.957 2.475 1 30 JEEFMM CNC([O-])=NS(=O)(=O)c1cc2c(cc1OC)OCC[C@@H]2CNC(=O)c1cc(Cl)ccc1OC ZINC000004394313 562933307 /nfs/dbraw/zinc/93/33/07/562933307.db2.gz DPISPFXNRFHGGE-GFCCVEGCSA-N -1 1 497.957 2.475 1 30 JEEFMM COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2sccc2COCC(F)(F)F)n1 ZINC000034186626 563112450 /nfs/dbraw/zinc/11/24/50/563112450.db2.gz HNDYLCCQWRONRW-UHFFFAOYSA-N -1 1 456.424 2.349 1 30 JEEFMM COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2sccc2COCC(F)(F)F)n1 ZINC000034186626 563112452 /nfs/dbraw/zinc/11/24/52/563112452.db2.gz HNDYLCCQWRONRW-UHFFFAOYSA-N -1 1 456.424 2.349 1 30 JEEFMM O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1[O-] ZINC000013797731 562993442 /nfs/dbraw/zinc/99/34/42/562993442.db2.gz JROHDXNIWULULC-HXUWFJFHSA-N -1 1 467.503 2.266 1 30 JEEFMM C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000013863195 563003249 /nfs/dbraw/zinc/00/32/49/563003249.db2.gz YYVYYZKXBIBOOF-NSHDSACASA-N -1 1 456.864 2.247 1 30 JEEFMM C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C([O-])=NS(=O)(=O)c1ccc(Cl)cc1 ZINC000013863195 563003250 /nfs/dbraw/zinc/00/32/50/563003250.db2.gz YYVYYZKXBIBOOF-NSHDSACASA-N -1 1 456.864 2.247 1 30 JEEFMM C/C(=N\OCC(=O)OCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2 ZINC000019611648 563015120 /nfs/dbraw/zinc/01/51/20/563015120.db2.gz CNXUBFFUJZQOSA-BRJLIKDPSA-N -1 1 464.377 2.257 3 30 JEEFMM C#CC[N@@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1 ZINC000026664000 563032943 /nfs/dbraw/zinc/03/29/43/563032943.db2.gz ZFHXKQTVJQOCPS-JOCHJYFZSA-N -1 1 475.501 2.211 1 30 JEEFMM C#CC[N@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2cc[nH]c(=O)c2c1 ZINC000026664000 563032944 /nfs/dbraw/zinc/03/29/44/563032944.db2.gz ZFHXKQTVJQOCPS-JOCHJYFZSA-N -1 1 475.501 2.211 1 30 JEEFMM C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000027554921 563046254 /nfs/dbraw/zinc/04/62/54/563046254.db2.gz GCVZBRULNGAXOG-NSHDSACASA-N -1 1 456.864 2.247 1 30 JEEFMM C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C([O-])=NS(=O)(=O)c1ccc(Cl)cc1 ZINC000027554921 563046255 /nfs/dbraw/zinc/04/62/55/563046255.db2.gz GCVZBRULNGAXOG-NSHDSACASA-N -1 1 456.864 2.247 1 30 JEEFMM