smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)[N-]C(=S)N(C5CC5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009429727 553260834 /nfs/dbraw/zinc/26/08/34/553260834.db2.gz CWNQBQBKKYXNHC-FXFXYLOPSA-N -1 1 522.587 0.950 50 10 KCCAMM CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)[N-]C1=S ZINC000009429750 553260815 /nfs/dbraw/zinc/26/08/15/553260815.db2.gz IIMMIFLVVCMAKC-VMEIHUARSA-N -1 1 510.576 0.807 50 10 KCCAMM CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)[N-]C1=S ZINC000009429751 553260784 /nfs/dbraw/zinc/26/07/84/553260784.db2.gz IIMMIFLVVCMAKC-OKACTXMXSA-N -1 1 510.576 0.807 50 10 KCCAMM COCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)[N-]C1=S ZINC000009430140 553260998 /nfs/dbraw/zinc/26/09/98/553260998.db2.gz LMBDYAPVIPYKIP-QIPRVMPFSA-N -1 1 525.587 0.933 50 10 KCCAMM CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)[N-]C(=S)N(C5CC5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009433901 553263622 /nfs/dbraw/zinc/26/36/22/553263622.db2.gz CWNQBQBKKYXNHC-QIPRVMPFSA-N -1 1 522.587 0.950 50 10 KCCAMM COCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)[N-]C1=S ZINC000009433918 553263632 /nfs/dbraw/zinc/26/36/32/553263632.db2.gz LMBDYAPVIPYKIP-FXFXYLOPSA-N -1 1 525.587 0.933 50 10 KCCAMM CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000013149323 553456339 /nfs/dbraw/zinc/45/63/39/553456339.db2.gz IZPDVJZFJXYRCY-PKNBQFBNSA-N -1 1 513.550 0.612 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000070681174 553605346 /nfs/dbraw/zinc/60/53/46/553605346.db2.gz OVFPMQHQVREOIF-VJWFSVJWSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000070681174 553605344 /nfs/dbraw/zinc/60/53/44/553605344.db2.gz OVFPMQHQVREOIF-VJWFSVJWSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000070691836 553608630 /nfs/dbraw/zinc/60/86/30/553608630.db2.gz WKBWYWJYOAONEI-DEXKRLBHSA-N -1 1 559.524 0.371 50 10 biogenic KCCAMM COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000070691836 553608628 /nfs/dbraw/zinc/60/86/28/553608628.db2.gz WKBWYWJYOAONEI-DEXKRLBHSA-N -1 1 559.524 0.371 50 10 biogenic KCCAMM COCCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)[N-]C1=S ZINC000101360395 554742260 /nfs/dbraw/zinc/74/22/60/554742260.db2.gz HVMZQSRVPSRNBS-BBLCHGJFSA-N -1 1 540.602 0.845 50 10 KCCAMM COCCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)[N-]C1=S ZINC000101360401 554742232 /nfs/dbraw/zinc/74/22/32/554742232.db2.gz HVMZQSRVPSRNBS-ZUTYSQTGSA-N -1 1 540.602 0.845 50 10 KCCAMM CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C(=O)N(C)C1=O ZINC000101378418 554747494 /nfs/dbraw/zinc/74/74/94/554747494.db2.gz XKMMOVPOSSXOKX-OAQYLSRUSA-N -1 1 557.567 0.637 50 10 KCCAMM CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)[N-]C(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C(=O)N(C)C1=O ZINC000101378421 554747559 /nfs/dbraw/zinc/74/75/59/554747559.db2.gz XKMMOVPOSSXOKX-NRFANRHFSA-N -1 1 557.567 0.637 50 10 KCCAMM CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000102892684 1066279136 /nfs/dbraw/zinc/27/91/36/1066279136.db2.gz IZPDVJZFJXYRCY-LUAWRHEFSA-N -1 1 513.550 0.612 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000104014731 571371220 /nfs/dbraw/zinc/37/12/20/571371220.db2.gz WKBWYWJYOAONEI-KDPGIYFJSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000104014731 571371219 /nfs/dbraw/zinc/37/12/19/571371219.db2.gz WKBWYWJYOAONEI-KDPGIYFJSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000104014741 571371200 /nfs/dbraw/zinc/37/12/00/571371200.db2.gz WKBWYWJYOAONEI-ONZATYGPSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000104014741 571371198 /nfs/dbraw/zinc/37/11/98/571371198.db2.gz WKBWYWJYOAONEI-ONZATYGPSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371982 571404465 /nfs/dbraw/zinc/40/44/65/571404465.db2.gz OVFPMQHQVREOIF-FQTTXCJOSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371982 571404463 /nfs/dbraw/zinc/40/44/63/571404463.db2.gz OVFPMQHQVREOIF-FQTTXCJOSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371987 571404502 /nfs/dbraw/zinc/40/45/02/571404502.db2.gz OVFPMQHQVREOIF-YQVJKRROSA-N -1 1 591.591 0.469 50 10 biogenic KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@@H]1O ZINC000105371987 571404501 /nfs/dbraw/zinc/40/45/01/571404501.db2.gz OVFPMQHQVREOIF-YQVJKRROSA-N -1 1 591.591 0.469 50 10 biogenic KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000229891543 572165743 /nfs/dbraw/zinc/16/57/43/572165743.db2.gz WKBWYWJYOAONEI-XZZLKOAUSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000229891543 572165740 /nfs/dbraw/zinc/16/57/40/572165740.db2.gz WKBWYWJYOAONEI-XZZLKOAUSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000252694722 572281728 /nfs/dbraw/zinc/28/17/28/572281728.db2.gz OVFPMQHQVREOIF-LMYHBDGJSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@H]1O ZINC000252694722 572281726 /nfs/dbraw/zinc/28/17/26/572281726.db2.gz OVFPMQHQVREOIF-LMYHBDGJSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@H]1O ZINC000252694723 572281774 /nfs/dbraw/zinc/28/17/74/572281774.db2.gz OVFPMQHQVREOIF-PVPQLEKJSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@H]1O ZINC000252694723 572281772 /nfs/dbraw/zinc/28/17/72/572281772.db2.gz OVFPMQHQVREOIF-PVPQLEKJSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000252694724 572281749 /nfs/dbraw/zinc/28/17/49/572281749.db2.gz OVFPMQHQVREOIF-WLKFNWFASA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000252694724 572281748 /nfs/dbraw/zinc/28/17/48/572281748.db2.gz OVFPMQHQVREOIF-WLKFNWFASA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253487726 572290790 /nfs/dbraw/zinc/29/07/90/572290790.db2.gz OVFPMQHQVREOIF-FEQPFNSBSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253487726 572290789 /nfs/dbraw/zinc/29/07/89/572290789.db2.gz OVFPMQHQVREOIF-FEQPFNSBSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000253487727 572290769 /nfs/dbraw/zinc/29/07/69/572290769.db2.gz OVFPMQHQVREOIF-XYHJFTCLSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@@H](O)[C@H](O)[C@@H]1O ZINC000253487727 572290767 /nfs/dbraw/zinc/29/07/67/572290767.db2.gz OVFPMQHQVREOIF-XYHJFTCLSA-N -1 1 591.591 0.469 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000253488066 572291321 /nfs/dbraw/zinc/29/13/21/572291321.db2.gz WKBWYWJYOAONEI-PHCWRNBMSA-N -1 1 559.524 0.371 50 10 KCCAMM COC(=O)[C@@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000253488066 572291320 /nfs/dbraw/zinc/29/13/20/572291320.db2.gz WKBWYWJYOAONEI-PHCWRNBMSA-N -1 1 559.524 0.371 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)OC ZINC000822580935 1066243189 /nfs/dbraw/zinc/24/31/89/1066243189.db2.gz JQXNVCHABHYAPW-BGXKJUQBSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@@H]1O)C(=O)OC ZINC000822580935 1066243172 /nfs/dbraw/zinc/24/31/72/1066243172.db2.gz JQXNVCHABHYAPW-BGXKJUQBSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC ZINC000822580936 1066243334 /nfs/dbraw/zinc/24/33/34/1066243334.db2.gz JQXNVCHABHYAPW-QWIMHHLMSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@H](O)[C@H]1O)C(=O)OC ZINC000822580936 1066243323 /nfs/dbraw/zinc/24/33/23/1066243323.db2.gz JQXNVCHABHYAPW-QWIMHHLMSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC ZINC000822580937 1066243437 /nfs/dbraw/zinc/24/34/37/1066243437.db2.gz JQXNVCHABHYAPW-RMJOFHBOSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)OC ZINC000822580937 1066243428 /nfs/dbraw/zinc/24/34/28/1066243428.db2.gz JQXNVCHABHYAPW-RMJOFHBOSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc([O-])c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC ZINC000822580938 1066243090 /nfs/dbraw/zinc/24/30/90/1066243090.db2.gz JQXNVCHABHYAPW-VSWAVCEDSA-N -1 1 573.551 0.762 50 10 KCCAMM CC[C@H](C)[C@H](NC(=O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c([O-])c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC ZINC000822580938 1066243076 /nfs/dbraw/zinc/24/30/76/1066243076.db2.gz JQXNVCHABHYAPW-VSWAVCEDSA-N -1 1 573.551 0.762 50 10 KCCAMM