smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CC(=O)Nc3c(C)ccc4ccccc43)CC2)cc1 ZINC000057579754 570362220 /nfs/dbraw/zinc/36/22/20/570362220.db2.gz DBFRUGCJXBYWIR-UHFFFAOYSA-N 1 2 389.499 3.918 40 10 GHCBLO CC[N@H+](CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(C)cc1 ZINC000225735025 206071655 /nfs/dbraw/zinc/07/16/55/206071655.db2.gz FTGNRJWFYHNBSI-UHFFFAOYSA-N 1 2 398.576 3.900 40 10 GHCBLO CC[N@@H+](CCCNC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccc(C)cc1 ZINC000225735025 206071660 /nfs/dbraw/zinc/07/16/60/206071660.db2.gz FTGNRJWFYHNBSI-UHFFFAOYSA-N 1 2 398.576 3.900 40 10 GHCBLO CCN(Cc1c[nH+]cn1C)c1ccc(OCCOc2ccccc2OC)cc1 ZINC000014000299 570874407 /nfs/dbraw/zinc/87/44/07/570874407.db2.gz MTLXHSZHMCBOCG-UHFFFAOYSA-N 1 2 381.476 3.913 40 10 GHCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccc(Cl)cc1 ZINC000017081392 570918999 /nfs/dbraw/zinc/91/89/99/570918999.db2.gz ZRCHHAYKBNIJKY-ZHZULCJRSA-N 1 2 397.862 3.670 40 10 GHCBLO CC[N@H+](CCCNC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(C)cc1 ZINC000225734303 570610739 /nfs/dbraw/zinc/61/07/39/570610739.db2.gz BJNRFWNAZOWZQW-UHFFFAOYSA-N 1 2 385.533 3.985 40 10 GHCBLO CC[N@@H+](CCCNC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(C)cc1 ZINC000225734303 570610742 /nfs/dbraw/zinc/61/07/42/570610742.db2.gz BJNRFWNAZOWZQW-UHFFFAOYSA-N 1 2 385.533 3.985 40 10 GHCBLO CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020120990 207179346 /nfs/dbraw/zinc/17/93/46/207179346.db2.gz AAFZDYDDZPHGMB-NRFANRHFSA-N 1 2 390.535 3.642 40 10 GHCBLO CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000020120990 207179347 /nfs/dbraw/zinc/17/93/47/207179347.db2.gz AAFZDYDDZPHGMB-NRFANRHFSA-N 1 2 390.535 3.642 40 10 GHCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1Cl ZINC000017081395 570918792 /nfs/dbraw/zinc/91/87/92/570918792.db2.gz YGCJOVKOBIQKLR-ZHZULCJRSA-N 1 2 397.862 3.670 40 10 GHCBLO Cc1cccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000009188905 570551281 /nfs/dbraw/zinc/55/12/81/570551281.db2.gz YONIYCKBHIJBGA-HKWRFOASSA-N 1 2 377.513 3.783 40 10 GHCBLO COc1ccc(N2CCN(C(=O)C3CC[NH+](c4ccc(C)cc4)CC3)CC2)cc1 ZINC000219853332 536677811 /nfs/dbraw/zinc/67/78/11/536677811.db2.gz HEFXFFZRAJGXNK-UHFFFAOYSA-N 1 2 393.531 3.569 40 10 GHCBLO COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409132649 231169053 /nfs/dbraw/zinc/16/90/53/231169053.db2.gz JRFIOZSGQPJXTQ-CPNJWEJPSA-N 1 2 399.516 3.843 40 10 GHCBLO CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020120988 210317605 /nfs/dbraw/zinc/31/76/05/210317605.db2.gz AAFZDYDDZPHGMB-OAQYLSRUSA-N 1 2 390.535 3.642 40 10 GHCBLO CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000020120988 210317618 /nfs/dbraw/zinc/31/76/18/210317618.db2.gz AAFZDYDDZPHGMB-OAQYLSRUSA-N 1 2 390.535 3.642 40 10 GHCBLO O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2O)C[C@@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000514289615 560032342 /nfs/dbraw/zinc/03/23/42/560032342.db2.gz WSBFIOPZUANCBY-HOCLYGCPSA-N 1 2 397.450 3.563 40 10 biogenic,in-vitro GHCBLO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2O)C[C@@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000514289615 560032343 /nfs/dbraw/zinc/03/23/43/560032343.db2.gz WSBFIOPZUANCBY-HOCLYGCPSA-N 1 2 397.450 3.563 40 10 biogenic,in-vitro GHCBLO CCOc1ccc(C(=O)NCCC[N@H+](C)c2ccc(OC)cc2)cc1OCC ZINC000225067067 570546524 /nfs/dbraw/zinc/54/65/24/570546524.db2.gz UHBYCCVGIGJYMX-UHFFFAOYSA-N 1 2 386.492 3.749 40 10 GHCBLO CCOc1ccc(C(=O)NCCC[N@@H+](C)c2ccc(OC)cc2)cc1OCC ZINC000225067067 570546525 /nfs/dbraw/zinc/54/65/25/570546525.db2.gz UHBYCCVGIGJYMX-UHFFFAOYSA-N 1 2 386.492 3.749 40 10 GHCBLO COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C3CCCC3)CC2)cc1 ZINC000057669636 570367071 /nfs/dbraw/zinc/36/70/71/570367071.db2.gz OYPPFTULZQIQBQ-OAQYLSRUSA-N 1 2 398.555 3.706 40 10 GHCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3C3CCCC3)CC2)cc1 ZINC000057669633 570367187 /nfs/dbraw/zinc/36/71/87/570367187.db2.gz OYPPFTULZQIQBQ-NRFANRHFSA-N 1 2 398.555 3.706 40 10 GHCBLO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)S2)CC1 ZINC000019842453 210302796 /nfs/dbraw/zinc/30/27/96/210302796.db2.gz WYWLLXJNPIMCKJ-SILNSSARSA-N 1 2 377.513 3.961 40 10 GHCBLO CCc1[nH+]c2ccccc2n1CC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000035316942 209192188 /nfs/dbraw/zinc/19/21/88/209192188.db2.gz HPTFMGLCWMYFRL-UHFFFAOYSA-N 1 2 376.504 3.905 40 10 GHCBLO CCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669499 570366843 /nfs/dbraw/zinc/36/68/43/570366843.db2.gz GWUOZJLEFSACOU-OAQYLSRUSA-N 1 2 398.555 3.850 40 10 GHCBLO CC[N@H+](CCCNC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 ZINC000225733838 570610771 /nfs/dbraw/zinc/61/07/71/570610771.db2.gz PJHFNZJCKYHINH-UHFFFAOYSA-N 1 2 385.533 3.969 40 10 GHCBLO CC[N@@H+](CCCNC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 ZINC000225733838 570610773 /nfs/dbraw/zinc/61/07/73/570610773.db2.gz PJHFNZJCKYHINH-UHFFFAOYSA-N 1 2 385.533 3.969 40 10 GHCBLO CCC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669495 570366810 /nfs/dbraw/zinc/36/68/10/570366810.db2.gz GWUOZJLEFSACOU-NRFANRHFSA-N 1 2 398.555 3.850 40 10 GHCBLO CCCCOc1ccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057711654 136153801 /nfs/dbraw/zinc/15/38/01/136153801.db2.gz FPYWCCVDGWZPHF-UHFFFAOYSA-N 1 2 397.519 3.635 40 10 GHCBLO Cc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288919 560033558 /nfs/dbraw/zinc/03/35/58/560033558.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N 1 2 393.487 3.732 40 10 biogenic,in-vitro GHCBLO Cc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288919 560033559 /nfs/dbraw/zinc/03/35/59/560033559.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N 1 2 393.487 3.732 40 10 biogenic,in-vitro GHCBLO