smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2O)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389923 561785420 /nfs/dbraw/zinc/78/54/20/561785420.db2.gz NEERRBMRXPJUQB-KJNQLLBQSA-N 1 1 568.715 2.280 1 10 KECFMO CN(C)C(=[NH2+])NC1=NC(=O)C(=Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c([N-]S(C)(=O)=O)c4)CC3)cc2)S1 ZINC000028105867 561902184 /nfs/dbraw/zinc/90/21/84/561902184.db2.gz ZXLPWBPSPFVQCK-UGZUYNBGSA-N 1 1 601.755 2.112 1 10 KECFMO NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2nc2ccccc21 ZINC000028713327 561953855 /nfs/dbraw/zinc/95/38/55/561953855.db2.gz PLTOKUBFWONQPI-QFIPXVFZSA-N 1 1 548.692 2.490 1 10 KECFMO NC(=[NH2+])NCCC[C@@H](N)C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2nc2ccccc21 ZINC000028713328 561953873 /nfs/dbraw/zinc/95/38/73/561953873.db2.gz PLTOKUBFWONQPI-JOCHJYFZSA-N 1 1 548.692 2.490 1 10 KECFMO CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCC[NH3+])CC4)c2)CC1 ZINC000071317885 562718366 /nfs/dbraw/zinc/71/83/66/562718366.db2.gz YALDCBLTYPJUTR-UHFFFAOYSA-N 1 1 545.570 2.280 1 10 KECFMO COc1cccc2c1sc(NC(N)=O)c2C(=O)N1CCC([N@H+]2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1 ZINC000084688675 562749225 /nfs/dbraw/zinc/74/92/25/562749225.db2.gz INYAVZRXFNEAPV-UHFFFAOYSA-N 1 1 554.673 2.467 1 10 KECFMO CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)C=C[C@@H](C6(c7cc[nH+]c(N)c7)CCCC6)[C@@](O)([C@H]4O)[C@@H]5O)c3C(=O)C2=C(O)C1 ZINC000085592415 565147070 /nfs/dbraw/zinc/14/70/70/565147070.db2.gz PSIGTIBRPLEYHW-VVNFKPHWSA-N 1 1 616.667 2.294 1 10 biogenic,in-vitro KECFMO CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@](O)(CC5(c6cc[nH+]c(N)c6)CCCC5)[C@H]4O)c3C(=O)C2=C(O)C1 ZINC000085592420 560065848 /nfs/dbraw/zinc/06/58/48/560065848.db2.gz ZGOFMDNTXPENJY-IYPNMKMISA-N 1 1 592.645 2.128 1 10 biogenic,in-vitro KECFMO Nc1ccc(C[C@@H]2CCCC[C@H]2CC2C=C3C(=O)c4cccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4C(=O)C3=C(O)C2)c[nH+]1 ZINC000085592430 291749238 /nfs/dbraw/zinc/74/92/38/291749238.db2.gz MCAYAIFEHSZFKZ-HVDCZKOXSA-N 1 1 606.672 2.275 1 10 biogenic,in-vitro KECFMO Nc1cc(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc2c(Cc3ccccc3)cc3c(c2O)C(=O)c2ccccc2C3=O)cc[nH+]1 ZINC000085593150 565149471 /nfs/dbraw/zinc/14/94/71/565149471.db2.gz JBTRXHNZCWEFNI-BTAHYAQGSA-N 1 1 612.635 2.181 1 10 biogenic,in-vitro KECFMO Nc1cc(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc2cc(CCc3ccccc3)c3c(c2O)C(=O)c2ccccc2C3=O)cc[nH+]1 ZINC000085593165 565149604 /nfs/dbraw/zinc/14/96/04/565149604.db2.gz ZKNUXKWQNFNOHJ-JFRODSSMSA-N 1 1 626.662 2.376 1 10 biogenic,in-vitro KECFMO CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C(N)[NH3+])c3)c(O)c1C2=O ZINC000085593355 291735365 /nfs/dbraw/zinc/73/53/65/291735365.db2.gz HAWBCBZGKXODOD-GLYOMUJXSA-N 1 1 696.709 2.296 1 10 biogenic,in-vitro KECFMO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)N[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OC)cccc23)c(OC)c1 ZINC000095678326 562788325 /nfs/dbraw/zinc/78/83/25/562788325.db2.gz FYRUNRNFVKAFKD-JQUYAQERSA-N 1 1 640.715 2.476 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246044 562819795 /nfs/dbraw/zinc/81/97/95/562819795.db2.gz RJHBYHWGKNTPBI-IZZNHLLZSA-N 1 1 529.682 2.348 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246047 562819798 /nfs/dbraw/zinc/81/97/98/562819798.db2.gz RJHBYHWGKNTPBI-UIOOFZCWSA-N 1 1 529.682 2.348 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246049 562819770 /nfs/dbraw/zinc/81/97/70/562819770.db2.gz RJHBYHWGKNTPBI-CLJLJLNGSA-N 1 1 529.682 2.348 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246053 562819776 /nfs/dbraw/zinc/81/97/76/562819776.db2.gz RJHBYHWGKNTPBI-FTJBHMTQSA-N 1 1 529.682 2.348 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246062 562819785 /nfs/dbraw/zinc/81/97/85/562819785.db2.gz JGABVDLWUCYWEP-SXOMAYOGSA-N 1 1 537.661 2.215 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246065 562819820 /nfs/dbraw/zinc/81/98/20/562819820.db2.gz JGABVDLWUCYWEP-SVBPBHIXSA-N 1 1 537.661 2.215 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246069 562819828 /nfs/dbraw/zinc/81/98/28/562819828.db2.gz JGABVDLWUCYWEP-KAYWLYCHSA-N 1 1 537.661 2.215 1 10 KECFMO O=C(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(Cc1ccccc1)OCCN1CCOCC1 ZINC000103246070 562819791 /nfs/dbraw/zinc/81/97/91/562819791.db2.gz JGABVDLWUCYWEP-RRPNLBNLSA-N 1 1 537.661 2.215 1 10 KECFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCN1CCOCC1)OCC1CCCCC1 ZINC000103246084 562819837 /nfs/dbraw/zinc/81/98/37/562819837.db2.gz GHKMERQVWMKSIK-IZZNHLLZSA-N 1 1 579.764 2.008 1 10 KECFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCN1CCOCC1)OCC1CCCCC1 ZINC000103246086 562819879 /nfs/dbraw/zinc/81/98/79/562819879.db2.gz GHKMERQVWMKSIK-UIOOFZCWSA-N 1 1 579.764 2.008 1 10 KECFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCN1CCOCC1)OCC1CCCCC1 ZINC000103246089 562819857 /nfs/dbraw/zinc/81/98/57/562819857.db2.gz GHKMERQVWMKSIK-CLJLJLNGSA-N 1 1 579.764 2.008 1 10 KECFMO O=S(=O)(CCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(CCN1CCOCC1)OCC1CCCCC1 ZINC000103246091 562819868 /nfs/dbraw/zinc/81/98/68/562819868.db2.gz GHKMERQVWMKSIK-FTJBHMTQSA-N 1 1 579.764 2.008 1 10 KECFMO O=S(=O)(CCCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246106 562819893 /nfs/dbraw/zinc/81/98/93/562819893.db2.gz BFGBVYSWKXGMCJ-IZZNHLLZSA-N 1 1 579.764 2.151 1 10 KECFMO O=S(=O)(CCCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246110 562819863 /nfs/dbraw/zinc/81/98/63/562819863.db2.gz BFGBVYSWKXGMCJ-UIOOFZCWSA-N 1 1 579.764 2.151 1 10 KECFMO O=S(=O)(CCCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246112 562819847 /nfs/dbraw/zinc/81/98/47/562819847.db2.gz BFGBVYSWKXGMCJ-CLJLJLNGSA-N 1 1 579.764 2.151 1 10 KECFMO O=S(=O)(CCCCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1 ZINC000103246114 562819859 /nfs/dbraw/zinc/81/98/59/562819859.db2.gz BFGBVYSWKXGMCJ-FTJBHMTQSA-N 1 1 579.764 2.151 1 10 KECFMO C[NH+]1CCN(c2ccc([C@@H](CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1 ZINC000013878936 561735499 /nfs/dbraw/zinc/73/54/99/561735499.db2.gz MLEDSVJOYKHDLB-GOSISDBHSA-N 1 1 504.385 2.385 3 10 KECFMO C[NH+]1CCN(c2ccc([C@H](CC(N)=O)NC(=O)Cc3ccc(Br)cc3)cc2[N+](=O)[O-])CC1 ZINC000013878937 561735512 /nfs/dbraw/zinc/73/55/12/561735512.db2.gz MLEDSVJOYKHDLB-SFHVURJKSA-N 1 1 504.385 2.385 3 10 KECFMO