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+]([C@H](c3nnnn3Cc3ccco3)C(C)C)CC2)cc1 ZINC000057671192 570368691 /nfs/dbraw/zinc/36/86/91/570368691.db2.gz HUCCVXAJLHQMOD-FQEVSTJZSA-N 1 2 396.495 2.842 40 10 GFCBLO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409394383 231201206 /nfs/dbraw/zinc/20/12/06/231201206.db2.gz ZRYFZLGTTPVBSR-LDADJPATSA-N 1 2 387.399 2.551 40 10 GFCBLO COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)[NH+]=C3N=CNN32)c1O ZINC000408624946 570376037 /nfs/dbraw/zinc/37/60/37/570376037.db2.gz WEVNUCWUDVVJAY-KRWDZBQOSA-N 1 2 377.404 2.573 40 10 GFCBLO CCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671157 570368264 /nfs/dbraw/zinc/36/82/64/570368264.db2.gz KHZIJWHXZOQCSU-FQEVSTJZSA-N 1 2 396.495 2.986 40 10 GFCBLO CCOC(=O)C(C[N@H+](C)Cc1cc(Cl)cc(Cl)c1O)C(=O)OCC ZINC000031628982 207384113 /nfs/dbraw/zinc/38/41/13/207384113.db2.gz WRDHKCJMILJJFL-UHFFFAOYSA-N 1 2 378.252 2.873 40 10 GFCBLO CCOC(=O)C(C[N@@H+](C)Cc1cc(Cl)cc(Cl)c1O)C(=O)OCC ZINC000031628982 207384117 /nfs/dbraw/zinc/38/41/17/207384117.db2.gz WRDHKCJMILJJFL-UHFFFAOYSA-N 1 2 378.252 2.873 40 10 GFCBLO Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2ccc(O)c(O)c2)CC1 ZINC000012116362 570610959 /nfs/dbraw/zinc/61/09/59/570610959.db2.gz XZQGVAFCUKTIRI-UHFFFAOYSA-N 1 2 394.475 2.560 40 10 GFCBLO OCC[NH+]1CCN([C@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507285 207199020 /nfs/dbraw/zinc/19/90/20/207199020.db2.gz WGPXCYGLFNPZSE-OAQYLSRUSA-N 1 2 381.451 2.779 40 10 GFCBLO Cc1cc(NS(=O)(=O)c2ccc(/N=N\c3ccc(N)[nH+]c3N)cc2)nc(C)n1 ZINC000104091048 208430881 /nfs/dbraw/zinc/43/08/81/208430881.db2.gz OFOOAZCHCVNSOV-VHXPQNKSSA-N 1 2 398.452 2.869 40 10 GFCBLO CCC[C@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057671159 570368365 /nfs/dbraw/zinc/36/83/65/570368365.db2.gz KHZIJWHXZOQCSU-HXUWFJFHSA-N 1 2 396.495 2.986 40 10 GFCBLO CN(C)c1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000017110087 207085311 /nfs/dbraw/zinc/08/53/11/207085311.db2.gz YWVXKUXPZGEHJU-VKAVYKQESA-N 1 2 391.562 2.676 40 10 GFCBLO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)[NH2+][C@@H](c2ccccc2O)[C@@H]1[N+](=O)[O-] ZINC000013151598 210053698 /nfs/dbraw/zinc/05/36/98/210053698.db2.gz QWRZREMQSRFAAJ-MHORFTMASA-N 1 2 387.392 2.800 40 10 GFCBLO Cc1nnc(NS(=O)(=O)c2ccc(/N=N\c3ccc(N)[nH+]c3N)cc2)s1 ZINC000084460277 211169086 /nfs/dbraw/zinc/16/90/86/211169086.db2.gz VCDGNEYCVAHPRG-VXPUYCOJSA-N 1 2 390.454 2.622 40 10 GFCBLO CN(C)c1ccc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1 ZINC000031761412 570505954 /nfs/dbraw/zinc/50/59/54/570505954.db2.gz YWVXKUXPZGEHJU-SAPNQHFASA-N 1 2 391.562 2.676 40 10 GFCBLO CCC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000016739482 210194463 /nfs/dbraw/zinc/19/44/63/210194463.db2.gz AVLFLPAHNQRKQH-HXUWFJFHSA-N 1 2 398.503 2.850 40 10 GFCBLO CCOC(=O)c1cccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000057579753 570362128 /nfs/dbraw/zinc/36/21/28/570362128.db2.gz AFDDQBZWJWXTDK-UHFFFAOYSA-N 1 2 397.475 2.633 40 10 GFCBLO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)[NH2+][C@H](c2ccccc2O)[C@@H]1[N+](=O)[O-] ZINC000033929644 570422503 /nfs/dbraw/zinc/42/25/03/570422503.db2.gz QWRZREMQSRFAAJ-BDXSIMOUSA-N 1 2 387.392 2.800 40 10 GFCBLO Cc1ccnc(NS(=O)(=O)c2ccc(/N=N\c3ccc(N)[nH+]c3N)cc2)n1 ZINC000104090473 570297432 /nfs/dbraw/zinc/29/74/32/570297432.db2.gz AJLDQNLDBSVFRY-FCQUAONHSA-N 1 2 384.425 2.561 40 10 GFCBLO Oc1c(CN2CCOCC2)cc(OCc2ccccc2)cc1C[NH+]1CCOCC1 ZINC000031924779 570507565 /nfs/dbraw/zinc/50/75/65/570507565.db2.gz OJVHAAHPIXUCGN-UHFFFAOYSA-N 1 2 398.503 2.636 40 10 GFCBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1 ZINC000103917586 528065685 /nfs/dbraw/zinc/06/56/85/528065685.db2.gz ZPOTZVMCIUENRT-AQTBWJFISA-N 1 2 382.424 2.927 40 10 GFCBLO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1 ZINC000103917586 528065692 /nfs/dbraw/zinc/06/56/92/528065692.db2.gz ZPOTZVMCIUENRT-AQTBWJFISA-N 1 2 382.424 2.927 40 10 GFCBLO COc1cc([C@H](c2cc3c(cc2O)OCO3)n2cc[nH+]c2)cc(OC)c1OC ZINC000005479092 570441661 /nfs/dbraw/zinc/44/16/61/570441661.db2.gz LFACFOAQHPNCEW-LJQANCHMSA-N 1 2 384.388 2.981 40 10 GFCBLO COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)[NH+]=C3N=CNN32)c1O ZINC000408624951 570376047 /nfs/dbraw/zinc/37/60/47/570376047.db2.gz WEVNUCWUDVVJAY-QGZVFWFLSA-N 1 2 377.404 2.573 40 10 GFCBLO CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2O)[NH2+][C@H](c2ccccc2O)[C@H]1[N+](=O)[O-] ZINC000033929642 570422403 /nfs/dbraw/zinc/42/24/03/570422403.db2.gz QWRZREMQSRFAAJ-TVFCKZIOSA-N 1 2 387.392 2.800 40 10 GFCBLO OCC[NH+]1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192781 570514659 /nfs/dbraw/zinc/51/46/59/570514659.db2.gz WIWZCNNACOHXCP-HXUWFJFHSA-N 1 2 398.894 2.688 40 10 GFCBLO OCCN1CC[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192781 570514661 /nfs/dbraw/zinc/51/46/61/570514661.db2.gz WIWZCNNACOHXCP-HXUWFJFHSA-N 1 2 398.894 2.688 40 10 GFCBLO Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3[N@@H+]1Cc1ccc(N(C)CCO)cc1 ZINC000072336943 205327319 /nfs/dbraw/zinc/32/73/19/205327319.db2.gz GTXPVXIKKUMOOW-QUCCMNQESA-N 1 2 377.492 2.728 40 10 GFCBLO Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3[N@H+]1Cc1ccc(N(C)CCO)cc1 ZINC000072336943 205327324 /nfs/dbraw/zinc/32/73/24/205327324.db2.gz GTXPVXIKKUMOOW-QUCCMNQESA-N 1 2 377.492 2.728 40 10 GFCBLO OCC[NH+]1CCN([C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)CC1 ZINC000020507283 570521359 /nfs/dbraw/zinc/52/13/59/570521359.db2.gz WGPXCYGLFNPZSE-NRFANRHFSA-N 1 2 381.451 2.779 40 10 GFCBLO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccc(Cl)cc1Cl ZINC000024544336 207291360 /nfs/dbraw/zinc/29/13/60/207291360.db2.gz QVINAYIYZFNZCS-ZROIWOOFSA-N 1 2 386.304 2.574 40 10 GFCBLO Nc1ccc(/N=N\c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(N)[nH+]1 ZINC000104090453 570297502 /nfs/dbraw/zinc/29/75/02/570297502.db2.gz ILTOUHMRBSWYNZ-VXPUYCOJSA-N 1 2 375.439 2.919 40 10 GFCBLO Cc1cc(NS(=O)(=O)c2ccc(/N=N/c3ccc(N)[nH+]c3N)cc2)nc(C)n1 ZINC000004809248 570406742 /nfs/dbraw/zinc/40/67/42/570406742.db2.gz OFOOAZCHCVNSOV-WCWDXBQESA-N 1 2 398.452 2.869 40 10 GFCBLO CC[NH+](CC)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)cc1 ZINC000408995642 528292238 /nfs/dbraw/zinc/29/22/38/528292238.db2.gz MRLHIKYQYJZZMM-UHFFFAOYSA-N 1 2 396.516 2.855 40 10 GFCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3Cc3ccco3)C(C)C)CC2)cc1 ZINC000057671195 570368655 /nfs/dbraw/zinc/36/86/55/570368655.db2.gz HUCCVXAJLHQMOD-HXUWFJFHSA-N 1 2 396.495 2.842 40 10 GFCBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc(Cl)ccc2O)C3)CC1 ZINC000019496947 207124854 /nfs/dbraw/zinc/12/48/54/207124854.db2.gz GWGXNBSJTWFMMT-UHFFFAOYSA-N 1 2 388.899 2.924 40 10 GFCBLO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc(Cl)ccc2O)C3)CC1 ZINC000019496947 207124856 /nfs/dbraw/zinc/12/48/56/207124856.db2.gz GWGXNBSJTWFMMT-UHFFFAOYSA-N 1 2 388.899 2.924 40 10 GFCBLO CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000016739481 210195490 /nfs/dbraw/zinc/19/54/90/210195490.db2.gz AVLFLPAHNQRKQH-FQEVSTJZSA-N 1 2 398.503 2.850 40 10 GFCBLO Cc1nnc(NS(=O)(=O)c2ccc(/N=N/c3ccc(N)[nH+]c3N)cc2)s1 ZINC000004775634 570404623 /nfs/dbraw/zinc/40/46/23/570404623.db2.gz VCDGNEYCVAHPRG-FMQUCBEESA-N 1 2 390.454 2.622 40 10 GFCBLO COc1cc([C@@H](c2cc3c(cc2O)OCO3)n2cc[nH+]c2)cc(OC)c1OC ZINC000005503059 570443660 /nfs/dbraw/zinc/44/36/60/570443660.db2.gz LFACFOAQHPNCEW-IBGZPJMESA-N 1 2 384.388 2.981 40 10 GFCBLO CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)NC1=S ZINC000409393565 528943780 /nfs/dbraw/zinc/94/37/80/528943780.db2.gz YOCDNFNUJNTQGV-LDADJPATSA-N 1 2 396.516 2.807 40 10 GFCBLO Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3ccc(N)[nH+]c3N)cc2)n1 ZINC000004809190 570406745 /nfs/dbraw/zinc/40/67/45/570406745.db2.gz AJLDQNLDBSVFRY-GHVJWSGMSA-N 1 2 384.425 2.561 40 10 GFCBLO OCC[NH+]1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192783 210320833 /nfs/dbraw/zinc/32/08/33/210320833.db2.gz WIWZCNNACOHXCP-FQEVSTJZSA-N 1 2 398.894 2.688 40 10 GFCBLO OCCN1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000020192783 210320836 /nfs/dbraw/zinc/32/08/36/210320836.db2.gz WIWZCNNACOHXCP-FQEVSTJZSA-N 1 2 398.894 2.688 40 10 GFCBLO Nc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(N)[nH+]1 ZINC000004809186 551095119 /nfs/dbraw/zinc/09/51/19/551095119.db2.gz ILTOUHMRBSWYNZ-FMQUCBEESA-N 1 2 375.439 2.919 40 10 GFCBLO Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3[N@@H+]1Cc1ccc(N(C)CCO)cc1 ZINC000072336944 211093981 /nfs/dbraw/zinc/09/39/81/211093981.db2.gz GTXPVXIKKUMOOW-AZUAARDMSA-N 1 2 377.492 2.728 40 10 GFCBLO Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3[N@H+]1Cc1ccc(N(C)CCO)cc1 ZINC000072336944 211093986 /nfs/dbraw/zinc/09/39/86/211093986.db2.gz GTXPVXIKKUMOOW-AZUAARDMSA-N 1 2 377.492 2.728 40 10 GFCBLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012117798 221151950 /nfs/dbraw/zinc/15/19/50/221151950.db2.gz ZJOHQVYINVJPFP-UHFFFAOYSA-N 1 2 397.498 2.668 40 10 GFCBLO O=c1[nH]c(N2CCCC2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)c(F)c1)C2 ZINC000012117798 221151952 /nfs/dbraw/zinc/15/19/52/221151952.db2.gz ZJOHQVYINVJPFP-UHFFFAOYSA-N 1 2 397.498 2.668 40 10 GFCBLO O=C(C[NH+]1CCN(c2ccc3c(c2)OCO3)CC1)Nc1ccc(F)c(Cl)c1 ZINC000052537379 136177622 /nfs/dbraw/zinc/17/76/22/136177622.db2.gz OACGTSUJCWFXPK-UHFFFAOYSA-N 1 2 391.830 2.969 40 10 GFCBLO