smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2)CC1 ZINC000829296927 1073854049 /nfs/dbraw/zinc/85/40/49/1073854049.db2.gz RLRPRHCALHMPEQ-HNNXBMFYSA-N 1 0 380.470 -1.032 20 10 GACDRO COc1ccc(N2CCN(CCNC(=O)C(=O)N(CC[NH3+])CCO)CC2)cc1 ZINC000842151173 1073887427 /nfs/dbraw/zinc/88/74/27/1073887427.db2.gz ANUGGFZUUZTHOY-UHFFFAOYSA-N 1 0 393.488 -1.287 20 10 GACDRO CN1CCN(C(=O)C(=O)C(=O)C(=O)N2CC[C@@H](c3cccnc3)C2)[C@@H](C[NH3+])C1 ZINC000843058610 1073891633 /nfs/dbraw/zinc/89/16/33/1073891633.db2.gz WTTOGUWRZFWDLW-CABCVRRESA-N 1 0 387.440 -1.363 20 10 GACDRO CN1CCN(C(=O)C(=O)C(=O)C(=O)N2CC[C@H](c3cccnc3)C2)[C@@H](C[NH3+])C1 ZINC000843058611 1073891486 /nfs/dbraw/zinc/89/14/86/1073891486.db2.gz WTTOGUWRZFWDLW-GJZGRUSLSA-N 1 0 387.440 -1.363 20 10 GACDRO CN1CCN(C(=O)C(=O)C(=O)C(=O)N2CC[C@@H](c3cccnc3)C2)[C@H](C[NH3+])C1 ZINC000843058612 1073891658 /nfs/dbraw/zinc/89/16/58/1073891658.db2.gz WTTOGUWRZFWDLW-HUUCEWRRSA-N 1 0 387.440 -1.363 20 10 GACDRO CN1CCN(C(=O)C(=O)C(=O)C(=O)N2CC[C@H](c3cccnc3)C2)[C@H](C[NH3+])C1 ZINC000843058613 1073891582 /nfs/dbraw/zinc/89/15/82/1073891582.db2.gz WTTOGUWRZFWDLW-LSDHHAIUSA-N 1 0 387.440 -1.363 20 10 GACDRO COc1ccc(N2CC[C@H](NC(=O)C(=O)NCC(=O)N3CC[NH2+]CC3)C2)cc1 ZINC000851687688 1075442605 /nfs/dbraw/zinc/44/26/05/1075442605.db2.gz HFDBKNUWPHTWIQ-AWEZNQCLSA-N 1 0 389.456 -1.062 20 10 GACDRO COc1ccc(N2CC[C@@H](NC(=O)C(=O)NCC(=O)N3CC[NH2+]CC3)C2)cc1 ZINC000851687693 1075442570 /nfs/dbraw/zinc/44/25/70/1075442570.db2.gz HFDBKNUWPHTWIQ-CQSZACIVSA-N 1 0 389.456 -1.062 20 10 GACDRO COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3(O)C[NH2+]C3)CC2)cc1 ZINC000852905615 1075445029 /nfs/dbraw/zinc/44/50/29/1075445029.db2.gz XQIUHZVMHRUASP-UHFFFAOYSA-N 1 0 398.485 -1.403 20 10 GACDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3C[C@@H](O)[C@H](CO)C3)cc2)CC1 ZINC000898320083 1074334826 /nfs/dbraw/zinc/33/48/26/1074334826.db2.gz ITBDNMCOLYVJBT-DOTOQJQBSA-N 1 0 376.457 -1.134 20 10 GACDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3C[C@H](CO)[C@H](O)C3)cc2)CC1 ZINC000898320090 1074335136 /nfs/dbraw/zinc/33/51/36/1074335136.db2.gz ITBDNMCOLYVJBT-NVXWUHKLSA-N 1 0 376.457 -1.134 20 10 GACDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3C[C@H](O)[C@H](CO)C3)cc2)CC1 ZINC000898320092 1074334875 /nfs/dbraw/zinc/33/48/75/1074334875.db2.gz ITBDNMCOLYVJBT-RDJZCZTQSA-N 1 0 376.457 -1.134 20 10 GACDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)N3C[C@H](O)[C@@H](CO)C3)cc2)CC1 ZINC000898320094 1074335519 /nfs/dbraw/zinc/33/55/19/1074335519.db2.gz ITBDNMCOLYVJBT-WBVHZDCISA-N 1 0 376.457 -1.134 20 10 GACDRO [NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCc2cccc(O)c2C1 ZINC001160872928 1073982547 /nfs/dbraw/zinc/98/25/47/1073982547.db2.gz QLLLHNNXLIOEFN-UHFFFAOYSA-N 1 0 377.401 -2.416 20 10 GACDRO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[NH3+])C(=O)NCC(=O)c1ccc(O)c(O)c1 ZINC001220489744 1074049750 /nfs/dbraw/zinc/04/97/50/1074049750.db2.gz FGPCOIBGQWKTPS-JQWIXIFHSA-N 1 0 392.412 -1.149 20 10 GACDRO [NH3+]CCN(CCO)C(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001261634403 1074237173 /nfs/dbraw/zinc/23/71/73/1074237173.db2.gz GEROWNADJGZUSX-UHFFFAOYSA-N 1 0 398.485 -1.683 20 10 GACDRO C[NH+](C)CCN1CC2(CN(C(=O)CN3C(=O)CSC3=S)C2)OCC1=O ZINC001270044802 1074088964 /nfs/dbraw/zinc/08/89/64/1074088964.db2.gz GPUBKGQXPZSERQ-UHFFFAOYSA-N 1 0 386.499 -1.152 20 10 GACDRO C[NH+](C)CCN1C(=O)COCC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001270044996 1074089100 /nfs/dbraw/zinc/08/91/00/1074089100.db2.gz MHCRNHRBEDXQQL-UHFFFAOYSA-N 1 0 386.499 -1.152 20 10 GACDRO O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N1CC[NH2+]CC1 ZINC001328370239 1074830952 /nfs/dbraw/zinc/83/09/52/1074830952.db2.gz MMJPOKFDLUFZRP-UHFFFAOYSA-N 1 0 380.470 -1.031 20 10 GACDRO CN(CCOCC[NH3+])C(=O)C(=O)C(=O)C(=O)N1CC[C@H](c2cccnc2)C1 ZINC001330213615 1074911465 /nfs/dbraw/zinc/91/14/65/1074911465.db2.gz GNWFAODKIYHREI-AWEZNQCLSA-N 1 0 376.413 -1.031 20 10 GACDRO CN(CCOCC[NH3+])C(=O)C(=O)C(=O)C(=O)N1CC[C@@H](c2cccnc2)C1 ZINC001330213618 1074911502 /nfs/dbraw/zinc/91/15/02/1074911502.db2.gz GNWFAODKIYHREI-CQSZACIVSA-N 1 0 376.413 -1.031 20 10 GACDRO