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)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026845683 563037100 /nfs/dbraw/zinc/03/71/00/563037100.db2.gz IPIORSYBBXMRHS-UHFFFAOYSA-N 0 3 450.520 4.229 1 10 JICFHN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+]2CCCC2)nc1C[S@@](=O)c1ccc(F)cc1 ZINC000040835461 563148944 /nfs/dbraw/zinc/14/89/44/563148944.db2.gz WNNITFAPRZHJBB-UMSFTDKQSA-N 0 3 486.565 4.168 1 10 JICFHN COc1ccc2c(c1)CC[C@@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 ZINC000022933619 563018633 /nfs/dbraw/zinc/01/86/33/563018633.db2.gz DVXDATODDZJCOX-MUUNZHRXSA-N 0 3 498.671 4.180 1 10 JICFHN CCOC(=O)c1ccccc1NC(=O)c1cc(CN2CCCC2)c([O-])c(C[NH+]2CCCC2)c1 ZINC000029551703 563106365 /nfs/dbraw/zinc/10/63/65/563106365.db2.gz ZPWHRYLRFCWZLF-UHFFFAOYSA-N 0 3 451.567 4.013 1 10 JICFHN CCOC(=O)CCc1ccc(NC(=O)c2cc(CN3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc1 ZINC000029549392 563106189 /nfs/dbraw/zinc/10/61/89/563106189.db2.gz KJDFJLKJLGNPFW-UHFFFAOYSA-N 0 3 479.621 4.332 1 10 JICFHN CCOc1nc2ccccc2nc1C(=O)Nc1cc(C[NH+]2CCCC2)c([O-])c(N2CCCC2)c1 ZINC000040564096 563145300 /nfs/dbraw/zinc/14/53/00/563145300.db2.gz RVHAKOBZDZPVQP-UHFFFAOYSA-N 0 3 461.566 4.182 1 10 JICFHN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+]2CCCC2)nc1C[S@](=O)c1ccc(F)cc1 ZINC000040835463 563148919 /nfs/dbraw/zinc/14/89/19/563148919.db2.gz WNNITFAPRZHJBB-UUWRZZSWSA-N 0 3 486.565 4.168 1 10 JICFHN O=S(=O)(Cc1cccc(Oc2ccccc2)c1)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000028529131 563068416 /nfs/dbraw/zinc/06/84/16/563068416.db2.gz MRUQMGHQEAKLGO-UHFFFAOYSA-N 0 3 452.576 4.269 1 10 JICFHN CCOC(=O)/C=C/c1ccc(NC(=O)c2cc(CN3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc1 ZINC000029552097 563106373 /nfs/dbraw/zinc/10/63/73/563106373.db2.gz AZTISYSXMSBKJP-FMIVXFBMSA-N 0 3 477.605 4.412 1 10 JICFHN Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(N)cc2)nc1-c1ccccc1 ZINC000036216192 563124342 /nfs/dbraw/zinc/12/43/42/563124342.db2.gz BDXHALCLPNVLSH-DQEYMECFSA-N 0 3 451.574 4.163 1 10 JICFHN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1 ZINC000045497389 563196025 /nfs/dbraw/zinc/19/60/25/563196025.db2.gz BVBFHGISYWFZNU-HHHXNRCGSA-N 0 3 472.629 4.363 1 10 JICFHN Oc1c(CN2CCOCC2)cc2c(c1-c1c(O)c(CN3CCOCC3)cc3c1CCCC3)CCCC2 ZINC000036387482 563129252 /nfs/dbraw/zinc/12/92/52/563129252.db2.gz PFWUEDDOTMPCMM-UHFFFAOYSA-N 0 3 492.660 4.187 1 10 JICFHN O=C1C[C@@H](c2ccccc2Br)C([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 ZINC000000593295 562918188 /nfs/dbraw/zinc/91/81/88/562918188.db2.gz WWFSTTKCQATYGJ-IMRHEYAYSA-N 0 3 498.333 4.158 1 10 JICFHN O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000012504443 562960408 /nfs/dbraw/zinc/96/04/08/562960408.db2.gz JHHBGNIRSUTQAS-UHFFFAOYSA-N 0 3 471.554 4.235 1 10 in-vivo JICFHN COc1ccc2nc3cc(NC(C)=O)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 ZINC000026842294 563036909 /nfs/dbraw/zinc/03/69/09/563036909.db2.gz CXUFEEMFQCSWNU-UHFFFAOYSA-N 0 3 450.520 4.470 1 10 JICFHN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCCCN(C)C ZINC000028568061 563069972 /nfs/dbraw/zinc/06/99/72/563069972.db2.gz QROZNTBKLCEHDK-UHFFFAOYSA-N 0 3 457.482 4.479 1 10 JICFHN CN1CCN(CCCOc2ccc(-c3nc4c(ccc5c4C(=O)c4ccccc4C5=O)[nH]3)cc2)CC1 ZINC000028643579 563073131 /nfs/dbraw/zinc/07/31/31/563073131.db2.gz QWYGPEJFVZAZNB-UHFFFAOYSA-N 0 3 480.568 4.022 1 10 JICFHN CC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(N(C(C)=O)S(C)(=O)=O)cc1 ZINC000026842933 563036944 /nfs/dbraw/zinc/03/69/44/563036944.db2.gz UHNOKNMMFBGVCT-UHFFFAOYSA-N 0 3 462.531 4.403 1 10 JICFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc21 ZINC000026940380 563037680 /nfs/dbraw/zinc/03/76/80/563037680.db2.gz XGXRFAGNUIUJEZ-UHFFFAOYSA-N 0 3 450.520 4.470 1 10 JICFHN COc1ccc(CNC[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC ZINC000040423644 563142439 /nfs/dbraw/zinc/14/24/39/563142439.db2.gz LYECPEAOXPXURS-XMMPIXPASA-N 0 3 462.590 4.186 1 10 JICFHN CC(=O)Nc1ccc2c(c1)nc1ccc(NC(C)=O)cc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026842800 563036955 /nfs/dbraw/zinc/03/69/55/563036955.db2.gz ZDCVVLLRBARHKA-UHFFFAOYSA-N 0 3 477.546 4.420 1 10 JICFHN CC(C)CN1CCN(c2c3nc(-c4ccc(N(C)C)cc4)[nH]c3ncc2Br)CC1 ZINC000049047569 563199592 /nfs/dbraw/zinc/19/95/92/563199592.db2.gz KPJFDHNWODSGIS-UHFFFAOYSA-N 0 3 457.420 4.231 1 10 JICFHN CC(=O)Nc1ccc2nc3ccc(NC(C)=O)cc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1 ZINC000026845086 563037019 /nfs/dbraw/zinc/03/70/19/563037019.db2.gz PKLXEIOYAYATHR-UHFFFAOYSA-N 0 3 477.546 4.420 1 10 JICFHN COc1ccc2c(c1)nc1cc(NC(C)=O)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844450 563036991 /nfs/dbraw/zinc/03/69/91/563036991.db2.gz HOTOYJJDEAAFSH-UHFFFAOYSA-N 0 3 450.520 4.470 1 10 JICFHN COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccco2)[C@@H]3OC)c([O-])c1 ZINC000011787964 562957677 /nfs/dbraw/zinc/95/76/77/562957677.db2.gz WDAFDDVZSBPKPN-RPBOFIJWSA-N 0 3 462.546 4.027 1 10 JICFHN CN(C)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000012048030 562958929 /nfs/dbraw/zinc/95/89/29/562958929.db2.gz CKZMBDXQOPNSSI-UHFFFAOYSA-N 0 3 472.633 4.026 1 10 JICFHN CN(C)c1ccc(CN2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 ZINC000061904883 563210246 /nfs/dbraw/zinc/21/02/46/563210246.db2.gz HLGCZIVHTNRRDO-RUZDIDTESA-N 0 3 464.013 4.314 3 10 JICFHN O=C1C[C@H](c2ccccc2Br)C([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 ZINC000013521577 562971041 /nfs/dbraw/zinc/97/10/41/562971041.db2.gz WWFSTTKCQATYGJ-ZQMYSKGWSA-N 0 3 498.333 4.158 1 10 JICFHN COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)Cc1ccccc1O)CC2 ZINC000014712618 563006268 /nfs/dbraw/zinc/00/62/68/563006268.db2.gz GIMKKBXYBJRFFI-FQEVSTJZSA-N 0 3 463.530 4.270 1 10 JICFHN COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)Cc1ccccc1O)CC2 ZINC000014712618 563006269 /nfs/dbraw/zinc/00/62/69/563006269.db2.gz GIMKKBXYBJRFFI-FQEVSTJZSA-N 0 3 463.530 4.270 1 10 JICFHN O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000028529785 563068525 /nfs/dbraw/zinc/06/85/25/563068525.db2.gz GXJYTKZEZLRQTD-UHFFFAOYSA-N 0 3 453.564 4.095 1 10 JICFHN CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc([N+](=O)[O-])c1[O-] ZINC000028564674 563069229 /nfs/dbraw/zinc/06/92/29/563069229.db2.gz ZHKABAYFUSLWOS-ILBGXUMGSA-N 0 3 463.578 4.390 1 10 JICFHN CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc([N+](=O)[O-])c1[O-] ZINC000028564674 563069231 /nfs/dbraw/zinc/06/92/31/563069231.db2.gz ZHKABAYFUSLWOS-ILBGXUMGSA-N 0 3 463.578 4.390 1 10 JICFHN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1 ZINC000045497391 563196050 /nfs/dbraw/zinc/19/60/50/563196050.db2.gz BVBFHGISYWFZNU-MHZLTWQESA-N 0 3 472.629 4.363 1 10 JICFHN CN(C)c1ccc(CN2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)c3cnccn3)CC2)cc1 ZINC000061904882 563210243 /nfs/dbraw/zinc/21/02/43/563210243.db2.gz HLGCZIVHTNRRDO-VWLOTQADSA-N 0 3 464.013 4.314 3 10 JICFHN COc1ccc2[nH]cc(CCCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)c2c1 ZINC000013582410 562975886 /nfs/dbraw/zinc/97/58/86/562975886.db2.gz CGBJTVRUDYBOKU-UHFFFAOYSA-N 0 3 453.583 4.347 1 10 JICFHN CCOC(=O)c1ccc(NC(=O)c2cc(CN3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc1 ZINC000029561941 563107107 /nfs/dbraw/zinc/10/71/07/563107107.db2.gz WLNLSBBQWJUFNS-UHFFFAOYSA-N 0 3 451.567 4.013 1 10 JICFHN Cc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(=O)(=O)CCNC(N)=O)cc1 ZINC000026936234 563037586 /nfs/dbraw/zinc/03/75/86/563037586.db2.gz APPGZRLZMJUSSA-UHFFFAOYSA-N 0 3 463.563 4.158 1 10 JICFHN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+]2CCCC2)nc1CSc1ccccn1 ZINC000042887626 563163289 /nfs/dbraw/zinc/16/32/89/563163289.db2.gz IONBCUHGKOORPK-UHFFFAOYSA-N 0 3 453.564 4.409 1 10 JICFHN COc1ccc2c(c1)CC[C@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 ZINC000022933622 563018656 /nfs/dbraw/zinc/01/86/56/563018656.db2.gz DVXDATODDZJCOX-NDEPHWFRSA-N 0 3 498.671 4.180 1 10 JICFHN O=S(=O)(Nc1cccc(Oc2ccc(F)cc2F)c1)N1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000028529942 563068571 /nfs/dbraw/zinc/06/85/71/563068571.db2.gz DKYNTVGBJBIRRH-UHFFFAOYSA-N 0 3 489.544 4.374 1 10 JICFHN COc1ccc(CNC[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC ZINC000040423643 563142465 /nfs/dbraw/zinc/14/24/65/563142465.db2.gz LYECPEAOXPXURS-DEOSSOPVSA-N 0 3 462.590 4.186 1 10 JICFHN