smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000017089588 569273595 /nfs/dbraw/zinc/27/35/95/569273595.db2.gz WZXYOHGNFKVHRG-UHFFFAOYSA-N 0 3 413.503 2.864 40 5 HFBBHN COCCCN1C(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)n2c3ccccc3nc21 ZINC000039963986 571135059 /nfs/dbraw/zinc/13/50/59/571135059.db2.gz DICATJKDCJJENX-GOSISDBHSA-N 0 3 423.429 2.898 40 5 HFBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000020154266 568590667 /nfs/dbraw/zinc/59/06/67/568590667.db2.gz LLCQTFLTQTUJPP-UHFFFAOYSA-N 0 3 405.798 2.818 40 5 HFBBHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCO[C@]2(CCCC[C@@H]2NCc2cccnc2)C1 ZINC000306133261 568901440 /nfs/dbraw/zinc/90/14/40/568901440.db2.gz MGUIUDHIGPYTFL-RBBKRZOGSA-N 0 3 410.474 2.933 40 5 HFBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020154270 568590495 /nfs/dbraw/zinc/59/04/95/568590495.db2.gz NDURSMZEFHUACZ-UHFFFAOYSA-N 0 3 405.798 2.818 40 5 HFBBHN CN1CCN(CCCNC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)CC1 ZINC000013668824 558853089 /nfs/dbraw/zinc/85/30/89/558853089.db2.gz OHSNESOGNLOSMR-RELWKKBWSA-N 0 3 408.502 2.889 40 5 HFBBHN Cc1c(CCO)sc[n+]1-c1cnc(C)nc1[N-]Sc1ccccc1[N+](=O)[O-] ZINC000005537717 557660045 /nfs/dbraw/zinc/66/00/45/557660045.db2.gz UFASRCQNTXUZBD-UHFFFAOYSA-N 0 3 404.497 2.994 40 5 HFBBHN CCN(CC)CCN(CC(=O)NC1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005453244 560589892 /nfs/dbraw/zinc/58/98/92/560589892.db2.gz SPPTZIIONCJRCO-UHFFFAOYSA-N 0 3 404.511 2.828 40 5 HFBBHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCO[C@]2(CCCC[C@H]2NCc2cccnc2)C1 ZINC000306133259 568901423 /nfs/dbraw/zinc/90/14/23/568901423.db2.gz MGUIUDHIGPYTFL-IFMALSPDSA-N 0 3 410.474 2.933 40 5 HFBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(N)=O ZINC000006870219 569157740 /nfs/dbraw/zinc/15/77/40/569157740.db2.gz DQRQFNDFAVSTPN-UHFFFAOYSA-N 0 3 422.869 2.713 40 5 HFBBHN COc1ccc(Nc2cc(-c3ccccc3)nc(NCCN(C)C)n2)c([N+](=O)[O-])c1 ZINC000328983650 569423038 /nfs/dbraw/zinc/42/30/38/569423038.db2.gz HHUMAKCCWALATJ-UHFFFAOYSA-N 0 3 408.462 2.621 40 5 HFBBHN CN1CCC(Oc2ccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216941968 568847558 /nfs/dbraw/zinc/84/75/58/568847558.db2.gz MNDHUFVOTMQHFQ-UHFFFAOYSA-N 0 3 405.476 2.546 40 5 HFBBHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCO[C@@]2(CCCC[C@@H]2NCc2cccnc2)C1 ZINC000306133262 568901294 /nfs/dbraw/zinc/90/12/94/568901294.db2.gz MGUIUDHIGPYTFL-UNMCSNQZSA-N 0 3 410.474 2.933 40 5 HFBBHN O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000016399905 569041152 /nfs/dbraw/zinc/04/11/52/569041152.db2.gz ZPCSVUGDRNHQKD-UHFFFAOYSA-N 0 3 402.410 2.958 40 5 HFBBHN Cc1cc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)ccc1Cl ZINC000020154337 568590493 /nfs/dbraw/zinc/59/04/93/568590493.db2.gz ABFDIMWYHKPNEO-UHFFFAOYSA-N 0 3 404.854 2.984 40 5 HFBBHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000328990334 569423323 /nfs/dbraw/zinc/42/33/23/569423323.db2.gz INRKNZSVHMWJPD-UHFFFAOYSA-N 0 3 413.869 2.661 40 5 HFBBHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216947107 568847705 /nfs/dbraw/zinc/84/77/05/568847705.db2.gz QFYFEQLXGNRDKF-UHFFFAOYSA-N 0 3 419.503 2.855 40 5 HFBBHN O=C(c1ccc([N+](=O)[O-])cc1)N1CCO[C@@]2(CCCC[C@H]2NCc2cccnc2)C1 ZINC000306133260 568901329 /nfs/dbraw/zinc/90/13/29/568901329.db2.gz MGUIUDHIGPYTFL-IRLDBZIGSA-N 0 3 410.474 2.933 40 5 HFBBHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccn2)n1 ZINC000328964589 569422862 /nfs/dbraw/zinc/42/28/62/569422862.db2.gz BWNOJVAIRFSMRO-UHFFFAOYSA-N 0 3 413.869 2.661 40 5 HFBBHN COCCCN1C(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc21 ZINC000039963980 571135133 /nfs/dbraw/zinc/13/51/33/571135133.db2.gz IAXLZCCSNMLOKG-GOSISDBHSA-N 0 3 423.429 2.898 40 5 HFBBHN COCCCN1C(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2)n2c3ccccc3nc21 ZINC000039963981 571135180 /nfs/dbraw/zinc/13/51/80/571135180.db2.gz IAXLZCCSNMLOKG-SFHVURJKSA-N 0 3 423.429 2.898 40 5 HFBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000020154264 568590490 /nfs/dbraw/zinc/59/04/90/568590490.db2.gz NORQZLNXHKVRJK-UHFFFAOYSA-N 0 3 405.798 2.818 40 5 HFBBHN Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154338 568590405 /nfs/dbraw/zinc/59/04/05/568590405.db2.gz QUAWYROFZOCPQY-UHFFFAOYSA-N 0 3 404.854 2.984 40 5 HFBBHN COCCCN1C(=O)C(CC(=O)Nc2cccc([N+](=O)[O-])c2)n2c3ccccc3nc21 ZINC000039963987 571135158 /nfs/dbraw/zinc/13/51/58/571135158.db2.gz DICATJKDCJJENX-SFHVURJKSA-N 0 3 423.429 2.898 40 5 HFBBHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000017089589 569273587 /nfs/dbraw/zinc/27/35/87/569273587.db2.gz RQVYZPHQMAHCIS-UHFFFAOYSA-N 0 3 413.503 2.864 40 5 HFBBHN Cc1ccc(S(=O)(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216941435 568845166 /nfs/dbraw/zinc/84/51/66/568845166.db2.gz SBJQJXSXFRONFS-UHFFFAOYSA-N 0 3 419.503 2.855 40 5 HFBBHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C(F)(F)F)n1 ZINC000328973171 569422918 /nfs/dbraw/zinc/42/29/18/569422918.db2.gz DZUKTPCSRHILHU-UHFFFAOYSA-N 0 3 404.780 2.618 40 5 HFBBHN CN1CCN(C[C@H]2CC3(CCN(Cc4cccc([N+](=O)[O-])c4Cl)CC3)O2)CC1 ZINC000306142369 568901742 /nfs/dbraw/zinc/90/17/42/568901742.db2.gz WXJPOYHBPAGJIM-QGZVFWFLSA-N 0 3 408.930 2.619 40 5 HFBBHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2cccnc2)n1 ZINC000328981969 569422998 /nfs/dbraw/zinc/42/29/98/569422998.db2.gz GXIMENFQGOYQAL-UHFFFAOYSA-N 0 3 413.869 2.661 40 5 HFBBHN CN1CCC(Oc2ccc(CNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000217029363 568855166 /nfs/dbraw/zinc/85/51/66/568855166.db2.gz MNLYQXBPAMUJTQ-UHFFFAOYSA-N 0 3 419.503 2.687 40 5 HFBBHN CN1CCC(Oc2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216942030 568847710 /nfs/dbraw/zinc/84/77/10/568847710.db2.gz CRLMPCMJNJSTOC-UHFFFAOYSA-N 0 3 405.476 2.546 40 5 HFBBHN