smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CC(=O)NN=CC1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1 ZINC000730539612 717188781 /nfs/dbraw/zinc/18/87/81/717188781.db2.gz CCJINHOGHQHAKA-ZYCSBVPCSA-O 1 0 417.961 2.912 20 50 HFGDRO CC(C)[N@H+]1[C@@H]2CCN(c3ncccc3NC(=O)CCl)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164838732 720595946 /nfs/dbraw/zinc/59/59/46/720595946.db2.gz LITPOZCZSXNENT-JENIJYKNSA-N 1 0 416.957 2.833 20 50 HFGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)nc1 ZINC001164903535 721562462 /nfs/dbraw/zinc/56/24/62/721562462.db2.gz CCKIRWCYPOTSOU-WMZOPIPTSA-N 1 0 404.873 2.740 20 50 HFGDRO CCCOc1c(Br)cc(C=NNC(=O)C[N+](C)(C)C)cc1OCC ZINC000916541381 717194461 /nfs/dbraw/zinc/19/44/61/717194461.db2.gz SCHQJRAJKFVLPN-UHFFFAOYSA-O 1 0 401.325 2.793 20 50 HFGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164903529 721552059 /nfs/dbraw/zinc/55/20/59/721552059.db2.gz BZZFIMGPPSXCFK-WBVHZDCISA-N 1 0 404.873 2.740 20 50 HFGDRO CCOC(=O)C1CC[NH+](C2CCN(c3ccc(NC(=O)CCl)cn3)CC2)CC1 ZINC001164617087 719033913 /nfs/dbraw/zinc/03/39/13/719033913.db2.gz GIBLJKFJCYBFOZ-UHFFFAOYSA-N 1 0 408.930 2.503 20 50 HFGDRO C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ccc(NC(=O)CCl)cn2)[C@H]2CCCO[C@@H]12 ZINC001164806211 721587351 /nfs/dbraw/zinc/58/73/51/721587351.db2.gz MJSWEZBXWVZSEE-WAOWUJCRSA-N 1 0 415.925 2.522 20 50 HFGDRO CCOC(=O)C1CC[NH+](C2CCN(c3ncccc3NC(=O)CCl)CC2)CC1 ZINC001164617479 719031638 /nfs/dbraw/zinc/03/16/38/719031638.db2.gz MHBFMOCCXZQHSW-UHFFFAOYSA-N 1 0 408.930 2.503 20 50 HFGDRO CCOc1c(Br)cc(C=NNC(=O)C[N+](C)(C)C)cc1Br ZINC000916270684 717193004 /nfs/dbraw/zinc/19/30/04/717193004.db2.gz NOGLFWYXQQSXRV-UHFFFAOYSA-O 1 0 422.141 2.767 20 50 HFGDRO CC(C)[N@H+]1[C@@H]2CCN(c3ncccc3NC(=O)CCl)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164838734 720594897 /nfs/dbraw/zinc/59/48/97/720594897.db2.gz LITPOZCZSXNENT-ZIFCJYIRSA-N 1 0 416.957 2.833 20 50 HFGDRO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(NC(=O)CCl)cn3)C[C@@H]2C[C@H]1Cn1cccn1 ZINC001164841163 720631856 /nfs/dbraw/zinc/63/18/56/720631856.db2.gz RKOHJERKVLKXKP-YTQUADARSA-N 1 0 416.957 2.833 20 50 HFGDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)CC[C@@H]21 ZINC001164841152 720631449 /nfs/dbraw/zinc/63/14/49/720631449.db2.gz RKOHJERKVLKXKP-NEWSRXKRSA-N 1 0 416.957 2.833 20 50 HFGDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncccc3NC(=O)CCl)CC[C@@H]21 ZINC001164838731 720596721 /nfs/dbraw/zinc/59/67/21/720596721.db2.gz LITPOZCZSXNENT-AOIWGVFYSA-N 1 0 416.957 2.833 20 50 HFGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1 ZINC001164903532 721562404 /nfs/dbraw/zinc/56/24/04/721562404.db2.gz CCKIRWCYPOTSOU-AEFFLSMTSA-N 1 0 404.873 2.740 20 50 HFGDRO C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ccc(NC(=O)CCl)cn2)[C@@H]2CCCO[C@H]12 ZINC001164806209 721586999 /nfs/dbraw/zinc/58/69/99/721586999.db2.gz MJSWEZBXWVZSEE-OPYAIIAOSA-N 1 0 415.925 2.522 20 50 HFGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@H](Oc3cccc(F)c3)C[C@@H]2C1 ZINC001164903527 721552047 /nfs/dbraw/zinc/55/20/47/721552047.db2.gz BZZFIMGPPSXCFK-NVXWUHKLSA-N 1 0 404.873 2.740 20 50 HFGDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ccc(NC(=O)CCl)cn3)CC[C@@H]21 ZINC001164841160 720631514 /nfs/dbraw/zinc/63/15/14/720631514.db2.gz RKOHJERKVLKXKP-WDSOQIARSA-N 1 0 416.957 2.833 20 50 HFGDRO C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ccc(NC(=O)CCl)cn2)[C@@H]2CCCO[C@@H]12 ZINC001164806208 721587278 /nfs/dbraw/zinc/58/72/78/721587278.db2.gz MJSWEZBXWVZSEE-DBXWQHBBSA-N 1 0 415.925 2.522 20 50 HFGDRO C[N+](C)(C)CC(=O)NN=CC1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1 ZINC000730539607 717188969 /nfs/dbraw/zinc/18/89/69/717188969.db2.gz CCJINHOGHQHAKA-CDZLVPADSA-O 1 0 417.961 2.912 20 50 HFGDRO CCOc1c(Br)cc(Br)cc1C=NNC(=O)C[N+](C)(C)C ZINC000916270861 717194389 /nfs/dbraw/zinc/19/43/89/717194389.db2.gz QYABJECPDGLJME-UHFFFAOYSA-O 1 0 422.141 2.767 20 50 HFGDRO CN(CC1CC[NH+](C)CC1)c1nc(Cl)nc2c1CN(C(=O)OCCCl)CC2 ZINC001165041065 721932485 /nfs/dbraw/zinc/93/24/85/721932485.db2.gz FOLJPSIJHHBHDE-UHFFFAOYSA-N 1 0 416.353 2.642 20 50 HFGDRO CC(C)C[NH+]1CCN(c2nc(Cl)nc3c2CN(C(=O)OCCCl)CC3)CC1 ZINC001164651123 719331256 /nfs/dbraw/zinc/33/12/56/719331256.db2.gz CMXREMRZNLWLDI-UHFFFAOYSA-N 1 0 416.353 2.642 20 50 HFGDRO COc1cc(C=NNC(=O)C[N+](C)(C)C)ccc1OCCOc1ccccc1Cl ZINC000916270609 717193137 /nfs/dbraw/zinc/19/31/37/717193137.db2.gz KRQVQDDJQPSQSZ-UHFFFAOYSA-O 1 0 420.917 2.963 20 50 HFGDRO CC(C)[N@H+]1[C@@H]2CCN(c3ccc(NC(=O)CCl)cn3)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164841156 720631806 /nfs/dbraw/zinc/63/18/06/720631806.db2.gz RKOHJERKVLKXKP-NZSAHSFTSA-N 1 0 416.957 2.833 20 50 HFGDRO CC(C)[N@@H+]1[C@H](Cn2cccn2)C[C@H]2CN(c3ncccc3NC(=O)CCl)CC[C@@H]21 ZINC001164838733 720594824 /nfs/dbraw/zinc/59/48/24/720594824.db2.gz LITPOZCZSXNENT-LNLFQRSKSA-N 1 0 416.957 2.833 20 50 HFGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164903526 721551383 /nfs/dbraw/zinc/55/13/83/721551383.db2.gz BZZFIMGPPSXCFK-DOTOQJQBSA-N 1 0 404.873 2.740 20 50 HFGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)nc1 ZINC001164903534 721562708 /nfs/dbraw/zinc/56/27/08/721562708.db2.gz CCKIRWCYPOTSOU-SJLPKXTDSA-N 1 0 404.873 2.740 20 50 HFGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)nc1 ZINC001164903533 721562868 /nfs/dbraw/zinc/56/28/68/721562868.db2.gz CCKIRWCYPOTSOU-FUHWJXTLSA-N 1 0 404.873 2.740 20 50 HFGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164903528 721551805 /nfs/dbraw/zinc/55/18/05/721551805.db2.gz BZZFIMGPPSXCFK-RDJZCZTQSA-N 1 0 404.873 2.740 20 50 HFGDRO C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ccc(NC(=O)CCl)cn2)[C@H]2CCCO[C@H]12 ZINC001164806210 721586947 /nfs/dbraw/zinc/58/69/47/721586947.db2.gz MJSWEZBXWVZSEE-UEXGIBASSA-N 1 0 415.925 2.522 20 50 HFGDRO C[NH+](C)CC1CCN(c2nc(Cl)nc3c2CN(C(=O)OCCCl)CC3)CC1 ZINC001165042125 721944172 /nfs/dbraw/zinc/94/41/72/721944172.db2.gz NESHATNCSPQIKN-UHFFFAOYSA-N 1 0 416.353 2.642 20 50 HFGDRO