smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Br)cc(Br)cc1CN[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929861 553704380 /nfs/dbraw/zinc/70/43/80/553704380.db2.gz PFWBCGRWHRMYMY-LJQANCHMSA-N -1 3 510.226 5.267 10 0 KKAEHM COc1cc(Br)cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475455 553337224 /nfs/dbraw/zinc/33/72/24/553337224.db2.gz QLHQLSMJJBRFIJ-QHCPKHFHSA-N -1 3 509.400 5.304 10 0 KKAEHM COc1cc(Br)cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475456 553337276 /nfs/dbraw/zinc/33/72/76/553337276.db2.gz QLHQLSMJJBRFIJ-HSZRJFAPSA-N -1 3 509.400 5.304 10 0 KKAEHM COc1cc(CNCc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102556002 554964370 /nfs/dbraw/zinc/96/43/70/554964370.db2.gz CBCSERHKVIVSFM-UHFFFAOYSA-N -1 3 525.226 6.332 10 0 KKAEHM Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O ZINC000095579817 562771651 /nfs/dbraw/zinc/77/16/51/562771651.db2.gz SXYGLXXKMZTVNB-XUZZJYLKSA-N -1 3 584.511 5.912 10 0 in-vitro KKAEHM CCc1c2c(cc(=O)n1C1CCN(Cc3ccc(C)cc3)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000020064389 553674992 /nfs/dbraw/zinc/67/49/92/553674992.db2.gz YAISJRGPICXDDH-UHFFFAOYSA-O -1 3 500.648 5.042 10 0 KKAEHM CCCn1c(=O)[n-]nc1SCC(=O)N1N=C2C(=Cc3ccc(OC)cc3)CCC[C@H]2[C@@H]1c1ccc(OC)cc1 ZINC000008685490 561707464 /nfs/dbraw/zinc/70/74/64/561707464.db2.gz TZCDPJMXJYOUEA-KCPQVGNHSA-N -1 3 547.681 5.326 10 0 KKAEHM Cc1cc(-c2c(Cl)ccc([O-])c2Cl)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000028957685 561983302 /nfs/dbraw/zinc/98/33/02/561983302.db2.gz ZWEHYQSGMOUIRZ-UHFFFAOYSA-N -1 3 573.506 5.130 10 0 KKAEHM C[C@]12CC[C@@H]3c4ccc([O-])cc4C(=O)[C@@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077301583 553661345 /nfs/dbraw/zinc/66/13/45/553661345.db2.gz LJHWVATXTHUFLV-XLFICNMZSA-N -1 3 620.765 8.323 10 0 in-vitro KKAEHM CCCOc1c(Br)cc(Br)cc1CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929855 553704458 /nfs/dbraw/zinc/70/44/58/553704458.db2.gz PFWBCGRWHRMYMY-IBGZPJMESA-N -1 3 510.226 5.267 10 0 KKAEHM CCC(CC)CC(=O)c1c([O-])c2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C(=O)OC ZINC000003960894 561691141 /nfs/dbraw/zinc/69/11/41/561691141.db2.gz QEJQEIIPZKQCNP-UHFFFAOYSA-N -1 3 540.609 6.051 10 0 KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)c(Cl)c4)nc3c2)c1F ZINC000096937593 562804267 /nfs/dbraw/zinc/80/42/67/562804267.db2.gz GKQHAHJCZUMIJT-UHFFFAOYSA-N -1 3 540.379 5.614 10 0 KKAEHM O=C(Nc1cc(Cl)ccc1[O-])c1ccc(Oc2ccc(C(=O)Nc3cc(Cl)ccc3O)cc2)cc1 ZINC000000822805 551544319 /nfs/dbraw/zinc/54/43/19/551544319.db2.gz USWGFNQNRAPYKY-UHFFFAOYSA-N -1 3 509.345 6.702 10 0 KKAEHM CCC[C@@H](O)CCCCCCCc1cc([O-])cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1 ZINC000003974649 560191862 /nfs/dbraw/zinc/19/18/62/560191862.db2.gz IKNYNBVDLOWJFN-AKGWNBJDSA-N -1 3 586.810 8.462 10 0 in-vitro KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c([C@H](OC)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912917 553715069 /nfs/dbraw/zinc/71/50/69/553715069.db2.gz GZGCYMMQSFDCQB-RUZDIDTESA-N -1 3 504.986 6.654 10 0 KKAEHM COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)[O-])c2c1 ZINC000009132595 561708925 /nfs/dbraw/zinc/70/89/25/561708925.db2.gz USGHRRVFKSLEJT-WVBUVRCRSA-N -1 3 504.649 5.073 10 0 KKAEHM CCCCc1nc(Cl)c(C(=O)O[C@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003945413 552423359 /nfs/dbraw/zinc/42/33/59/552423359.db2.gz IDAWWPOAHPVPMY-KRWDZBQOSA-N -1 3 553.019 5.450 10 0 KKAEHM CCCCc1nc(Cl)c(C(=O)O[C@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003945413 552423363 /nfs/dbraw/zinc/42/33/63/552423363.db2.gz IDAWWPOAHPVPMY-KRWDZBQOSA-N -1 3 553.019 5.450 10 0 KKAEHM CC(C)c1c(C(=O)Nc2ccccc2[O-])c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C ZINC000077293534 553660279 /nfs/dbraw/zinc/66/02/79/553660279.db2.gz SPLSOBSINHEOSA-VSGBNLITSA-N -1 3 630.757 7.276 10 0 in-vitro KKAEHM CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@@H](O)c1ccc([O-])c(C=O)c1 ZINC000087493666 553693139 /nfs/dbraw/zinc/69/31/39/553693139.db2.gz WKYFAFRDKFUPLV-MUUNZHRXSA-N -1 3 513.675 6.075 10 0 KKAEHM CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@H](O)c1ccc([O-])c(C=O)c1 ZINC000087493665 553693188 /nfs/dbraw/zinc/69/31/88/553693188.db2.gz WKYFAFRDKFUPLV-NDEPHWFRSA-N -1 3 513.675 6.075 10 0 KKAEHM CCOC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000150388771 571471091 /nfs/dbraw/zinc/47/10/91/571471091.db2.gz TWZNCOQBAXZRGJ-UHFFFAOYSA-N -1 3 675.446 6.070 10 0 KKAEHM CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001539347 561677110 /nfs/dbraw/zinc/67/71/10/561677110.db2.gz QVFVAKQHELFATN-UHFFFAOYSA-N -1 3 554.676 5.229 10 0 investigational KKAEHM CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001539347 561677112 /nfs/dbraw/zinc/67/71/12/561677112.db2.gz QVFVAKQHELFATN-UHFFFAOYSA-N -1 3 554.676 5.229 10 0 investigational KKAEHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12 ZINC000028957676 561983238 /nfs/dbraw/zinc/98/32/38/561983238.db2.gz RCZHVXSTTOXWRM-UHFFFAOYSA-N -1 3 538.073 5.362 10 0 KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Br)nc3c2)c1F ZINC000096937591 562804297 /nfs/dbraw/zinc/80/42/97/562804297.db2.gz IBQRRPBHCPRUEG-UHFFFAOYSA-N -1 3 550.385 5.070 10 0 KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Br)cc4)nc3c2)c1F ZINC000096937594 562804302 /nfs/dbraw/zinc/80/43/02/562804302.db2.gz PSMDMBRYXFYWDD-UHFFFAOYSA-N -1 3 550.385 5.070 10 0 KKAEHM CC(C)(C(=O)[O-])c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1 ZINC000003927238 552422495 /nfs/dbraw/zinc/42/24/95/552422495.db2.gz WTBRUSNNZKWTMI-UHFFFAOYSA-N -1 3 527.669 5.164 10 0 in-man KKAEHM C[C@]12CC[C@@H]3c4ccc([O-])cc4C(=O)[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077301586 553661315 /nfs/dbraw/zinc/66/13/15/553661315.db2.gz LJHWVATXTHUFLV-IHSVXIGBSA-N -1 3 620.765 8.323 10 0 in-vitro KKAEHM CCCn1c(=O)[n-]nc1SCC(=O)N1N=C2C(=Cc3ccc(OC)cc3)CCC[C@H]2[C@H]1c1ccc(OC)cc1 ZINC000008685489 561707468 /nfs/dbraw/zinc/70/74/68/561707468.db2.gz TZCDPJMXJYOUEA-ZUFNSVOPSA-N -1 3 547.681 5.326 10 0 KKAEHM O=C(Nc1ccc(C(F)(F)F)cc1)N1CCc2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)cc(N3CCCC3=O)c21 ZINC000473135662 562900843 /nfs/dbraw/zinc/90/08/43/562900843.db2.gz RGDHGNPUKLLPLT-UHFFFAOYSA-N -1 3 580.535 5.506 10 0 KKAEHM O=C(CCCCCCCCc1ccccc1)c1c(O)cc([O-])c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O ZINC000044306243 562653692 /nfs/dbraw/zinc/65/36/92/562653692.db2.gz NWJOIWGNEIDTTG-NSJVFKKDSA-N -1 3 582.693 8.026 10 0 in-vivo KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c([C@@H](OC)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912918 553715029 /nfs/dbraw/zinc/71/50/29/553715029.db2.gz GZGCYMMQSFDCQB-VWLOTQADSA-N -1 3 504.986 6.654 10 0 KKAEHM CCCCN(CCCC)C(=O)CN1C[C@H](c2cc3c(c(OC)c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CC(C)(C)CCC ZINC000004394021 561694905 /nfs/dbraw/zinc/69/49/05/561694905.db2.gz OAEWNSKRLBVVBV-QSEAXJEQSA-N -1 3 532.722 5.538 10 0 KKAEHM CCCCc1nc(Cl)c(C(=O)O[C@@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000014279123 561739021 /nfs/dbraw/zinc/73/90/21/561739021.db2.gz IDAWWPOAHPVPMY-QGZVFWFLSA-N -1 3 553.019 5.450 10 0 KKAEHM CCCCc1nc(Cl)c(C(=O)O[C@@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000014279123 561739023 /nfs/dbraw/zinc/73/90/23/561739023.db2.gz IDAWWPOAHPVPMY-QGZVFWFLSA-N -1 3 553.019 5.450 10 0 KKAEHM CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1 ZINC000082138051 562739155 /nfs/dbraw/zinc/73/91/55/562739155.db2.gz VGEXRDWWPSGZDH-UHFFFAOYSA-N -1 3 700.290 7.796 10 0 investigational KKAEHM Cc1ccccc1CSc1nnc(CC[N-]S(=O)(=O)c2ccc(Cl)s2)n1-c1ccc(F)cc1 ZINC000011790142 553343061 /nfs/dbraw/zinc/34/30/61/553343061.db2.gz KTISBNNXNIKKTB-UHFFFAOYSA-N -1 3 523.080 5.243 10 0 KKAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Br)c4)nc3c2)c1F ZINC000096937597 562804295 /nfs/dbraw/zinc/80/42/95/562804295.db2.gz WFMYBODJPBDGBO-UHFFFAOYSA-N -1 3 550.385 5.070 10 0 KKAEHM