smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCC[NH+]1CCCC1)C(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000788323419 1077121167 /nfs/dbraw/zinc/12/11/67/1077121167.db2.gz MPVYNXLDZQGPGK-UHFFFAOYSA-N 2 0 419.589 2.985 20 10 HFCDRP CCOc1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1C ZINC001170390138 1077958193 /nfs/dbraw/zinc/95/81/93/1077958193.db2.gz HUZFHYUVPRNNPM-HYTALWEGSA-N 2 0 423.598 2.667 20 10 HFCDRP CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 ZINC000788687061 1077250822 /nfs/dbraw/zinc/25/08/22/1077250822.db2.gz ARKZBCWLACUQHQ-RBBKRZOGSA-N 2 0 405.608 2.664 20 10 HFCDRP CCc1cc(OC)ccc1N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]1[NH3+] ZINC001170398736 1077961021 /nfs/dbraw/zinc/96/10/21/1077961021.db2.gz XRVSAKBMYAGNHK-CPNAEOBWSA-N 2 0 423.598 2.531 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3C[C@@H]([NH+]4CCCC4)C[C@@H]3C)cc2F)CC1 ZINC000806749579 1080003779 /nfs/dbraw/zinc/00/37/79/1080003779.db2.gz CKKXSTPUMHBJRV-ICSRJNTNSA-N 2 0 417.573 2.736 20 10 HFCDRP CS(=O)(=O)[C@H]1CCC[C@H]([NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 ZINC000788687063 1077250913 /nfs/dbraw/zinc/25/09/13/1077250913.db2.gz ARKZBCWLACUQHQ-UNMCSNQZSA-N 2 0 405.608 2.664 20 10 HFCDRP CC(C)Oc1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170395123 1077959736 /nfs/dbraw/zinc/95/97/36/1077959736.db2.gz XEUOHVGLYHOIDW-CNFLGBHRSA-N 2 0 423.598 2.747 20 10 HFCDRP CO/C=C/c1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170396584 1077960390 /nfs/dbraw/zinc/96/03/90/1077960390.db2.gz CHESQORVPZOCKM-RAJMCULZSA-N 2 0 421.582 2.577 20 10 HFCDRP CO/C=C/c1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170396580 1077960372 /nfs/dbraw/zinc/96/03/72/1077960372.db2.gz CHESQORVPZOCKM-HIEBHYESSA-N 2 0 421.582 2.577 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@@H]([NH+]4CCCC4)[C@@H]3C)cc2F)CC1 ZINC000806750595 1079964894 /nfs/dbraw/zinc/96/48/94/1079964894.db2.gz WCONNOACUKWLDY-GHTZIAJQSA-N 2 0 417.573 2.736 20 10 HFCDRP CC(C)Oc1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170395125 1077959695 /nfs/dbraw/zinc/95/96/95/1077959695.db2.gz XEUOHVGLYHOIDW-XSXWSVAESA-N 2 0 423.598 2.747 20 10 HFCDRP CCc1cc(OC)ccc1N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]1[NH3+] ZINC001170398742 1077960995 /nfs/dbraw/zinc/96/09/95/1077960995.db2.gz XRVSAKBMYAGNHK-XXBFSGCESA-N 2 0 423.598 2.531 20 10 HFCDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ccc(OC3CC3)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001170395116 1077959722 /nfs/dbraw/zinc/95/97/22/1077959722.db2.gz XDBXUCUVRPPESN-UUVCCDQISA-N 2 0 421.582 2.501 20 10 HFCDRP CC(C)Oc1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170395127 1077959742 /nfs/dbraw/zinc/95/97/42/1077959742.db2.gz XEUOHVGLYHOIDW-XXGVUKKKSA-N 2 0 423.598 2.747 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N(C)C3C[C@H]4CC[C@@H](C3)[N@H+]4C)cc2F)CC1 ZINC000806750472 1079964915 /nfs/dbraw/zinc/96/49/15/1079964915.db2.gz SJBHLCZGBREHQR-YOFSQIOKSA-N 2 0 417.573 2.734 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3C[C@H]([NH+]4CCCC4)C[C@@H]3C)cc2F)CC1 ZINC000806749578 1080003911 /nfs/dbraw/zinc/00/39/11/1080003911.db2.gz CKKXSTPUMHBJRV-AZUAARDMSA-N 2 0 417.573 2.736 20 10 HFCDRP C[NH+](C)[C@@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ccc(OC3CC3)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001170395115 1077959738 /nfs/dbraw/zinc/95/97/38/1077959738.db2.gz XDBXUCUVRPPESN-UGYJJSTPSA-N 2 0 421.582 2.501 20 10 HFCDRP CO/C=C/c1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170396585 1077960350 /nfs/dbraw/zinc/96/03/50/1077960350.db2.gz CHESQORVPZOCKM-VXNRZXGYSA-N 2 0 421.582 2.577 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3C[C@H]([NH+]4CCCC4)C[C@H]3C)cc2F)CC1 ZINC000806749581 1080003936 /nfs/dbraw/zinc/00/39/36/1080003936.db2.gz CKKXSTPUMHBJRV-UYAOXDASSA-N 2 0 417.573 2.736 20 10 HFCDRP COc1cc(O)c(C[N@@H+]2CCC[C@@H](C[NH3+])[C@@H](C)C2)cc1I ZINC001206035678 1077114408 /nfs/dbraw/zinc/11/44/08/1077114408.db2.gz CRLBVHSLLUYMCZ-RYUDHWBXSA-N 2 0 404.292 2.812 20 10 HFCDRP CS(=O)(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 ZINC000788687059 1077250833 /nfs/dbraw/zinc/25/08/33/1077250833.db2.gz ARKZBCWLACUQHQ-IFMALSPDSA-N 2 0 405.608 2.664 20 10 HFCDRP CS(=O)(=O)[C@H]1CCC[C@@H]([NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)C1 ZINC000788687060 1077250885 /nfs/dbraw/zinc/25/08/85/1077250885.db2.gz ARKZBCWLACUQHQ-IRLDBZIGSA-N 2 0 405.608 2.664 20 10 HFCDRP CCOc1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1C ZINC001170390140 1077958157 /nfs/dbraw/zinc/95/81/57/1077958157.db2.gz HUZFHYUVPRNNPM-OWUOWLPPSA-N 2 0 423.598 2.667 20 10 HFCDRP CCC[N@@H+]1CCC[C@H]1CNC(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000806749841 1079965362 /nfs/dbraw/zinc/96/53/62/1079965362.db2.gz GHNYINDSHKUBCJ-IBGZPJMESA-N 2 0 405.562 2.641 20 10 HFCDRP CCC[N@@H+]1CCC[C@H]1CNC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000807062951 1080244159 /nfs/dbraw/zinc/24/41/59/1080244159.db2.gz MQRSGWJJVWSBAR-QHCPKHFHSA-N 2 0 413.610 2.892 20 10 HFCDRP CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(N(C)CCOC)nc3)cc2F)CC1 ZINC000790960257 1077254923 /nfs/dbraw/zinc/25/49/23/1077254923.db2.gz AAISCOZYHSNEGJ-UHFFFAOYSA-N 2 0 415.557 2.735 20 10 HFCDRP CCc1cc(OC)ccc1N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]1[NH3+] ZINC001170398738 1077960979 /nfs/dbraw/zinc/96/09/79/1077960979.db2.gz XRVSAKBMYAGNHK-DIMUUIPOSA-N 2 0 423.598 2.531 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H]([NH+]4CCCC4)[C@H]3C)cc2F)CC1 ZINC000806750597 1079964856 /nfs/dbraw/zinc/96/48/56/1079964856.db2.gz WCONNOACUKWLDY-NQIIRXRSSA-N 2 0 417.573 2.736 20 10 HFCDRP CCOc1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1C ZINC001170390139 1077958123 /nfs/dbraw/zinc/95/81/23/1077958123.db2.gz HUZFHYUVPRNNPM-ITJSPEIASA-N 2 0 423.598 2.667 20 10 HFCDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ccc(OC3CC3)cc2)[C@@H](O)OC(C)(C)C)C1 ZINC001170395114 1077959718 /nfs/dbraw/zinc/95/97/18/1077959718.db2.gz XDBXUCUVRPPESN-MBDOPNELSA-N 2 0 421.582 2.501 20 10 HFCDRP CC[NH+]1CCN(c2cccc(NS(=O)(=O)c3ccc(C[NH+](C)C)cc3)c2)CC1 ZINC000789738158 1077772497 /nfs/dbraw/zinc/77/24/97/1077772497.db2.gz ROYXFWVXFLSQGW-UHFFFAOYSA-N 2 0 402.564 2.691 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3C[C@@H]([NH+]4CCCC4)C[C@H]3C)cc2F)CC1 ZINC000806749580 1080003855 /nfs/dbraw/zinc/00/38/55/1080003855.db2.gz CKKXSTPUMHBJRV-QUCCMNQESA-N 2 0 417.573 2.736 20 10 HFCDRP CCCN(CC[NH+]1CCCC1)C(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1 ZINC000806750760 1079967333 /nfs/dbraw/zinc/96/73/33/1079967333.db2.gz YFTZWIUZZTXMEU-UHFFFAOYSA-N 2 0 419.589 2.985 20 10 HFCDRP CC(C)Oc1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170395122 1077959690 /nfs/dbraw/zinc/95/96/90/1077959690.db2.gz XEUOHVGLYHOIDW-ADNIJMRFSA-N 2 0 423.598 2.747 20 10 HFCDRP CN(C)c1ccc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)c(C(F)(F)F)c1 ZINC000792795217 1077993942 /nfs/dbraw/zinc/99/39/42/1077993942.db2.gz DJZBFCRZXOEZCG-UHFFFAOYSA-N 2 0 400.489 2.661 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@@H]([NH+]4CCCC4)[C@H]3C)cc2F)CC1 ZINC000806750601 1079964899 /nfs/dbraw/zinc/96/48/99/1079964899.db2.gz WCONNOACUKWLDY-WIYYLYMNSA-N 2 0 417.573 2.736 20 10 HFCDRP COc1cc(O)c(C[N@@H+]2CCC[C@H](C[NH3+])[C@@H](C)C2)cc1I ZINC001206035639 1077095983 /nfs/dbraw/zinc/09/59/83/1077095983.db2.gz CRLBVHSLLUYMCZ-NWDGAFQWSA-N 2 0 404.292 2.812 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)NC3CC([NH+]4CCCCC4)C3)cc2F)CC1 ZINC000792992947 1078042986 /nfs/dbraw/zinc/04/29/86/1078042986.db2.gz PSQCUBAQMMMTGN-UHFFFAOYSA-N 2 0 417.573 2.784 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H]([NH+]4CCCC4)[C@@H]3C)cc2F)CC1 ZINC000806750599 1079964849 /nfs/dbraw/zinc/96/48/49/1079964849.db2.gz WCONNOACUKWLDY-RXVVDRJESA-N 2 0 417.573 2.736 20 10 HFCDRP C[NH+](C)[C@H](O)[C@H]1CC[C@H]([NH3+])[C@@H](N(c2ccc(OC3CC3)cc2)[C@H](O)OC(C)(C)C)C1 ZINC001170395113 1077959710 /nfs/dbraw/zinc/95/97/10/1077959710.db2.gz XDBXUCUVRPPESN-GRTQMULKSA-N 2 0 421.582 2.501 20 10 HFCDRP CO/C=C/c1ccc(N([C@@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1 ZINC001170396582 1077960367 /nfs/dbraw/zinc/96/03/67/1077960367.db2.gz CHESQORVPZOCKM-NGTIHSIMSA-N 2 0 421.582 2.577 20 10 HFCDRP CCc1cc(OC)ccc1N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)[NH+](C)C)CC[C@@H]1[NH3+] ZINC001170398740 1077961062 /nfs/dbraw/zinc/96/10/62/1077961062.db2.gz XRVSAKBMYAGNHK-WROXGLCASA-N 2 0 423.598 2.531 20 10 HFCDRP COc1cc(O)c(C[N@@H+]2CCC[C@H](C[NH3+])[C@H](C)C2)cc1I ZINC001206035682 1077116985 /nfs/dbraw/zinc/11/69/85/1077116985.db2.gz CRLBVHSLLUYMCZ-VXGBXAGGSA-N 2 0 404.292 2.812 20 10 HFCDRP C[NH+]1CCN(c2ccc(C[NH2+]CCCCn3cc(Br)cn3)cc2)CC1 ZINC000793208061 1078106453 /nfs/dbraw/zinc/10/64/53/1078106453.db2.gz WMWTXQNAHDRWPY-UHFFFAOYSA-N 2 0 406.372 2.967 20 10 HFCDRP COc1cc(O)c(C[N@@H+]2CCC[C@@H](C[NH3+])[C@H](C)C2)cc1I ZINC001206035627 1077093085 /nfs/dbraw/zinc/09/30/85/1077093085.db2.gz CRLBVHSLLUYMCZ-NEPJUHHUSA-N 2 0 404.292 2.812 20 10 HFCDRP CCOc1ccc(N([C@H](O)OC(C)(C)C)[C@H]2C[C@@H]([C@H](O)[NH+](C)C)CC[C@@H]2[NH3+])cc1C ZINC001170390141 1077958198 /nfs/dbraw/zinc/95/81/98/1077958198.db2.gz HUZFHYUVPRNNPM-WFLKQGPQSA-N 2 0 423.598 2.667 20 10 HFCDRP CC[NH+]1CCN(c2ccc(CNC(=O)NCC(C)(C)C[NH+]3CCCC3)cc2F)CC1 ZINC000790305600 1077999986 /nfs/dbraw/zinc/99/99/86/1077999986.db2.gz OLOVTOGYTAOVEW-UHFFFAOYSA-N 2 0 419.589 2.889 20 10 HFCDRP