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([O-])c1cccc([C@H]2CCCN(C(=O)c3nc4ccccc4c(=O)[n-]3)C2)c1 ZINC000095358860 571053867 /nfs/dbraw/zinc/05/38/67/571053867.db2.gz TYJGQRCQFQQKDI-HNNXBMFYSA-N -2 1 377.400 3.053 50 0 GGAAML COC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc21 ZINC000004660897 206538296 /nfs/dbraw/zinc/53/82/96/206538296.db2.gz DMMIYAIWKQRGCG-UHFFFAOYSA-N -2 1 389.385 3.027 50 0 GGAAML CCc1c(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)[n-]c1=O ZINC000006658553 206660280 /nfs/dbraw/zinc/66/02/80/206660280.db2.gz OKMMENLUTAJLAI-UHFFFAOYSA-N -2 1 381.841 3.135 50 0 GGAAML Cc1cc2c([n-]c(=S)n([N-]C(=O)c3ccc(Br)o3)c2=O)s1 ZINC000017078780 207083923 /nfs/dbraw/zinc/08/39/23/207083923.db2.gz IGDINXHAASMGOU-UHFFFAOYSA-N -2 1 386.252 3.168 50 0 GGAAML CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000034661063 564414360 /nfs/dbraw/zinc/41/43/60/564414360.db2.gz KXWMBFDSASOMND-JXMROGBWSA-N -3 1 394.190 3.022 50 0 GGAAML CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000034661063 564414366 /nfs/dbraw/zinc/41/43/66/564414366.db2.gz KXWMBFDSASOMND-JXMROGBWSA-N -3 1 394.190 3.022 50 0 GGAAML O=C([O-])c1ccc(C(=O)[O-])c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000004754857 564206553 /nfs/dbraw/zinc/20/65/53/564206553.db2.gz GLFCQBXFUSGDFX-UHFFFAOYSA-N -2 1 390.200 3.191 50 0 GGAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000008104481 564245767 /nfs/dbraw/zinc/24/57/67/564245767.db2.gz OPKVXCPHEJHTLJ-UHFFFAOYSA-N -2 1 384.251 3.267 50 0 GGAAML COc1cc([N-]S(=O)(=O)c2cc(C)c(Cl)cc2C)c(C(=O)[O-])cc1OC ZINC000004297042 570366012 /nfs/dbraw/zinc/36/60/12/570366012.db2.gz BFMSZQSYYHBMHR-UHFFFAOYSA-N -2 1 399.852 3.473 50 0 GGAAML CCN1c2ccc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)c3cccc(c23)C1=O ZINC000008715843 570537825 /nfs/dbraw/zinc/53/78/25/570537825.db2.gz CBPXBCVQCOZQPF-UHFFFAOYSA-N -2 1 396.424 3.319 50 0 GGAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)c1 ZINC000001154498 209307801 /nfs/dbraw/zinc/30/78/01/209307801.db2.gz KFDRRUWYXVIMBX-UHFFFAOYSA-N -2 1 386.385 3.031 50 0 GGAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)cc1 ZINC000000754860 209264085 /nfs/dbraw/zinc/26/40/85/209264085.db2.gz OAYXEAJWZVUKQG-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML O=C([O-])c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000002952629 570319867 /nfs/dbraw/zinc/31/98/67/570319867.db2.gz JWCDZTHSSRAEJU-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000000851583 570533862 /nfs/dbraw/zinc/53/38/62/570533862.db2.gz VUQSFSHMYPPDOB-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML COc1ccc(S(=O)(=O)[N-]c2ccc(OCC(=O)[O-])cc2)c2ccccc12 ZINC000001427450 212242764 /nfs/dbraw/zinc/24/27/64/212242764.db2.gz AYCSIHGRLOULLG-UHFFFAOYSA-N -2 1 387.413 3.113 50 0 GGAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)c1 ZINC000000754840 212179948 /nfs/dbraw/zinc/17/99/48/212179948.db2.gz ABZSGEXLJUOXER-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML Cc1ccc(NC(=O)Cc2sc(Nc3ccc(C(=O)[O-])cc3)nc2[O-])cc1 ZINC000016938725 221373252 /nfs/dbraw/zinc/37/32/52/221373252.db2.gz CYOWJAQYALTZTK-OAHLLOKOSA-N -2 1 383.429 3.132 50 0 GGAAML CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1 ZINC000001050069 570238646 /nfs/dbraw/zinc/23/86/46/570238646.db2.gz GNIPVCARHCMYIL-UHFFFAOYSA-N -2 1 378.450 3.040 50 0 GGAAML CCN1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c3cccc(c23)C1=O ZINC000001926193 570270215 /nfs/dbraw/zinc/27/02/15/570270215.db2.gz CNBCPSZIPVQUHA-UHFFFAOYSA-N -2 1 396.424 3.319 50 0 GGAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccccc3)cc2)cc1 ZINC000002868464 570313235 /nfs/dbraw/zinc/31/32/35/570313235.db2.gz JGBAKZWHWXDPLR-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML CCOC(=O)c1nc(-c2ccco2)[n-]c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000033435921 570349542 /nfs/dbraw/zinc/34/95/42/570349542.db2.gz ARTOTHQARMXGAP-UHFFFAOYSA-N -2 1 395.824 3.301 50 0 GGAAML O=C(CSc1nc([O-])cc(=O)[n-]1)N1c2ccccc2Sc2ccccc21 ZINC000018068415 570798691 /nfs/dbraw/zinc/79/86/91/570798691.db2.gz NNBPOXQYBFPHQK-UHFFFAOYSA-N -2 1 383.454 3.397 50 0 biogenic GGAAML Cc1ccc(NC(=O)Cc2sc(Nc3ccc(C(=O)[O-])cc3)nc2[O-])cc1 ZINC000016938723 570935238 /nfs/dbraw/zinc/93/52/38/570935238.db2.gz CYOWJAQYALTZTK-HNNXBMFYSA-N -2 1 383.429 3.132 50 0 GGAAML O=C([O-])c1cccc([C@@H]2CCCN(C(=O)c3nc4ccccc4c(=O)[n-]3)C2)c1 ZINC000095358861 571053694 /nfs/dbraw/zinc/05/36/94/571053694.db2.gz TYJGQRCQFQQKDI-OAHLLOKOSA-N -2 1 377.400 3.053 50 0 GGAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C(=O)CCC4)cc1 ZINC000000816421 206323630 /nfs/dbraw/zinc/32/36/30/206323630.db2.gz UFSFSBBYWNVREP-UHFFFAOYSA-N -2 1 385.397 3.451 50 0 GGAAML CC(=O)c1sc(=NC(=O)c2cnc3c(cccc3C(F)(F)F)c2[O-])[n-]c1C ZINC000012421868 570672617 /nfs/dbraw/zinc/67/26/17/570672617.db2.gz JZIRROPPEAHODR-UHFFFAOYSA-N -2 1 395.362 3.189 50 0 GGAAML O=C([N-]n1c(=O)c2cc(Cc3ccccc3)sc2[n-]c1=S)c1ccccn1 ZINC000017080619 210204139 /nfs/dbraw/zinc/20/41/39/210204139.db2.gz PGBJCCAZQZHHLX-UHFFFAOYSA-N -2 1 394.481 3.490 50 0 GGAAML Cc1c(C(=O)[O-])sc2[n-]c(=S)n(NC(=O)c3ccc(C)c(C)c3)c(=O)c12 ZINC000017079476 210202504 /nfs/dbraw/zinc/20/25/04/210202504.db2.gz RCVOMYGJLUDGQM-UHFFFAOYSA-N -2 1 389.458 3.128 50 0 GGAAML O=C([O-])c1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000000823216 209269811 /nfs/dbraw/zinc/26/98/11/209269811.db2.gz VFQDWXIPNIMONQ-UHFFFAOYSA-N -2 1 396.424 3.438 50 0 GGAAML Cc1ccc(S(=O)(=O)c2[n-]c(-c3ccccc3)nc2SCC(=O)[O-])cc1 ZINC000008606691 1398841541 /nfs/dbraw/zinc/84/15/41/1398841541.db2.gz WUQRDZDZZLPOOM-UHFFFAOYSA-N -2 1 388.470 3.395 50 0 GGAAML COc1cccc(C=C2SC(=O)[N-]C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000013555306 221273207 /nfs/dbraw/zinc/27/32/07/221273207.db2.gz BSVRMBALTFISSN-DHDCSXOGSA-N -2 1 385.397 3.296 50 0 GGAAML Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)[O-])[n-]2)cc1 ZINC000016837145 221372048 /nfs/dbraw/zinc/37/20/48/221372048.db2.gz CKLWLGWEZWGIPA-UHFFFAOYSA-N -2 1 388.470 3.395 50 0 GGAAML Cc1scc(C(=O)Nn2c(=O)c3c(C)c(C(=O)[O-])sc3[n-]c2=S)c1C ZINC000017080877 221378804 /nfs/dbraw/zinc/37/88/04/221378804.db2.gz AZONYDCRTCDCPG-UHFFFAOYSA-N -2 1 395.487 3.189 50 0 GGAAML CCN1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)c3cccc(c23)C1=O ZINC000019923832 570229630 /nfs/dbraw/zinc/22/96/30/570229630.db2.gz BUBIUFFUCXSTAQ-UHFFFAOYSA-N -2 1 396.424 3.319 50 0 GGAAML COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)ccc1OCC(=O)[O-] ZINC000005728272 570734349 /nfs/dbraw/zinc/73/43/49/570734349.db2.gz JFIJSBJMMSIDRP-UHFFFAOYSA-N -2 1 386.429 3.415 50 0 GGAAML