smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514291748 1066363897 /nfs/dbraw/zinc/36/38/97/1066363897.db2.gz HAZXOSQAHLSZAI-RUZDIDTESA-N 1 0 559.689 3.532 20 5 KHBDRO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514291749 1066364007 /nfs/dbraw/zinc/36/40/07/1066364007.db2.gz HAZXOSQAHLSZAI-VWLOTQADSA-N 1 0 559.689 3.532 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@H](c3ccccc3OC)[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000514292857 1066332599 /nfs/dbraw/zinc/33/25/99/1066332599.db2.gz NOHRPFKBHKQJRU-HHHXNRCGSA-N 1 0 587.743 3.804 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC[C@@H](c3ccccc3OC)[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000514292858 1066332849 /nfs/dbraw/zinc/33/28/49/1066332849.db2.gz NOHRPFKBHKQJRU-MHZLTWQESA-N 1 0 587.743 3.804 20 5 KHBDRO CC[NH+](CC)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1ccccc1 ZINC000514292885 1066332445 /nfs/dbraw/zinc/33/24/45/1066332445.db2.gz OEHVMVIOKSQQGE-HSZRJFAPSA-N 1 0 502.637 3.503 20 5 KHBDRO CC[NH+](CC)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1)c1ccccc1 ZINC000514292889 1066332173 /nfs/dbraw/zinc/33/21/73/1066332173.db2.gz OEHVMVIOKSQQGE-QHCPKHFHSA-N 1 0 502.637 3.503 20 5 KHBDRO CCOc1ccc(CN(CCC[NH+](C)C)C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OCC ZINC000514294221 1066337823 /nfs/dbraw/zinc/33/78/23/1066337823.db2.gz XTNNCZLVEVXAMQ-UHFFFAOYSA-N 1 0 518.636 3.564 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccccc3N3CC[NH+](CC)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514299323 1066354114 /nfs/dbraw/zinc/35/41/14/1066354114.db2.gz LGXNKTDMCGFKLB-UHFFFAOYSA-N 1 0 572.732 3.622 20 5 KHBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC[C@H](c2cccs2)[NH+]2CCC(C)CC2)CC1 ZINC000514377695 1066391272 /nfs/dbraw/zinc/39/12/72/1066391272.db2.gz FLMWJQNXYXPJKY-JOCHJYFZSA-N 1 0 534.704 3.955 20 5 KHBDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NC[C@@H](c2cccs2)[NH+]2CCC(C)CC2)CC1 ZINC000514377696 1066391365 /nfs/dbraw/zinc/39/13/65/1066391365.db2.gz FLMWJQNXYXPJKY-QFIPXVFZSA-N 1 0 534.704 3.955 20 5 KHBDRO COc1cccc([C@@H](CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)[NH+]2CCCC2)c1 ZINC000514378605 1066395160 /nfs/dbraw/zinc/39/51/60/1066395160.db2.gz IGZOEYCJDYTBLL-GDLZYMKVSA-N 1 0 599.754 3.948 20 5 KHBDRO COc1cccc([C@H](CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)[NH+]2CCCC2)c1 ZINC000514378820 1066394708 /nfs/dbraw/zinc/39/47/08/1066394708.db2.gz IGZOEYCJDYTBLL-LJAQVGFWSA-N 1 0 599.754 3.948 20 5 KHBDRO Cc1c(NS(=O)(=O)c2ccc(NCC[NH+](C(C)C)C(C)C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000514379641 1066397861 /nfs/dbraw/zinc/39/78/61/1066397861.db2.gz BOSMJIYANGCZEE-UHFFFAOYSA-N 1 0 530.651 3.724 20 5 KHBDRO CC[NH+]1CCN(c2ccccc2NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)CC1 ZINC000514381832 1066448081 /nfs/dbraw/zinc/44/80/81/1066448081.db2.gz ACCMVXLOVNJLKK-UHFFFAOYSA-N 1 0 584.743 3.766 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514384137 1066405987 /nfs/dbraw/zinc/40/59/87/1066405987.db2.gz MMPRXUMJKBTFFP-UHFFFAOYSA-N 1 0 557.717 3.623 20 5 KHBDRO C[NH+](C)CCN(Cc1ccccc1)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514384820 1066412235 /nfs/dbraw/zinc/41/22/35/1066412235.db2.gz YKKLNCBLTHHAQO-UHFFFAOYSA-N 1 0 557.717 3.576 20 5 KHBDRO COc1cc(C[NH2+]C2CCN(C)CC2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000514384821 1066412159 /nfs/dbraw/zinc/41/21/59/1066412159.db2.gz YPQTUXHRGKWGTF-UHFFFAOYSA-N 1 0 518.636 3.754 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000514387065 1066419969 /nfs/dbraw/zinc/41/99/69/1066419969.db2.gz AUNPRBNIFWAWTR-UHFFFAOYSA-N 1 0 557.717 3.754 20 5 KHBDRO CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000514387349 1066418533 /nfs/dbraw/zinc/41/85/33/1066418533.db2.gz DJJPENLBWAIYBY-JOCHJYFZSA-N 1 0 505.040 3.881 20 5 KHBDRO CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000514387350 1066418495 /nfs/dbraw/zinc/41/84/95/1066418495.db2.gz DJJPENLBWAIYBY-QFIPXVFZSA-N 1 0 505.040 3.881 20 5 KHBDRO CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514393309 1066464946 /nfs/dbraw/zinc/46/49/46/1066464946.db2.gz WHMSZNHBVLGRKJ-UHFFFAOYSA-N 1 0 557.717 3.576 20 5 KHBDRO CC(=O)N1CCN(c2ccc(C(=O)N3CCC[N@H+](Cc4ccc(C(F)(F)F)cc4)CC3)cc2[N+](=O)[O-])CC1 ZINC000514395181 1066474287 /nfs/dbraw/zinc/47/42/87/1066474287.db2.gz DXKFVIMIJBGXBL-UHFFFAOYSA-N 1 0 533.551 3.630 20 5 KHBDRO O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514402757 1066458711 /nfs/dbraw/zinc/45/87/11/1066458711.db2.gz MJFATYYEAOKERC-UHFFFAOYSA-N 1 0 569.728 3.898 20 5 KHBDRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514405149 1066481610 /nfs/dbraw/zinc/48/16/10/1066481610.db2.gz QZBCBPBZZBJGQS-UHFFFAOYSA-N 1 0 569.728 3.767 20 5 KHBDRO