smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C=O)c2c([O-])c(O)c(C(C)(C)O)cc12 ZINC000015151074 560228981 /nfs/dbraw/zinc/22/89/81/560228981.db2.gz KBVALMFOLUGDBB-UHFFFAOYSA-N -1 3 260.289 2.599 1 10 biogenic,in-vitro CFCFHM CC(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1cccc(O)c1 ZINC000095592523 185014651 /nfs/dbraw/zinc/01/46/51/185014651.db2.gz KMKYCXKLTHHTFX-INIZCTEOSA-N -1 3 296.326 2.795 1 10 CFCFHM CN1N=C(c2ccc(O)cc2[O-])C[C@@H]1c1ccccc1 ZINC000096921772 185130825 /nfs/dbraw/zinc/13/08/25/185130825.db2.gz APCJNKAUVNAIMW-OAHLLOKOSA-N -1 3 268.316 2.879 1 10 CFCFHM [O-]c1cccc2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4 ZINC000096930036 185132086 /nfs/dbraw/zinc/13/20/86/185132086.db2.gz VNNDXBUBKOYLIM-OAHLLOKOSA-N -1 3 295.338 2.776 1 10 CFCFHM C[C@H](c1ccc(F)cc1)N1Cc2ccc(O)c([O-])c2C1=O ZINC000045320690 175359151 /nfs/dbraw/zinc/35/91/51/175359151.db2.gz JZZNHBULSIGYTO-SECBINFHSA-N -1 3 287.290 2.954 1 10 CFCFHM Cc1coc2cc(-c3cccc([O-])c3O)oc(=O)c12 ZINC000045365517 175362544 /nfs/dbraw/zinc/36/25/44/175362544.db2.gz KNYBAPXTBMUZHA-UHFFFAOYSA-N -1 3 258.229 2.773 1 10 CFCFHM Cc1coc2cc(-c3cccc(O)c3[O-])oc(=O)c12 ZINC000045365517 175362545 /nfs/dbraw/zinc/36/25/45/175362545.db2.gz KNYBAPXTBMUZHA-UHFFFAOYSA-N -1 3 258.229 2.773 1 10 CFCFHM CN1N=C(c2ccc(O)cc2[O-])C[C@H]1c1ccccc1 ZINC000096921771 185131339 /nfs/dbraw/zinc/13/13/39/185131339.db2.gz APCJNKAUVNAIMW-HNNXBMFYSA-N -1 3 268.316 2.879 1 10 CFCFHM O=C1c2cccc([O-])c2C(=O)c2c(O)cc3c(c21)CCCC3 ZINC000040379149 174249910 /nfs/dbraw/zinc/24/99/10/174249910.db2.gz PAUGQCCIOJAESI-UHFFFAOYSA-N -1 3 294.306 2.752 1 10 CFCFHM CC1(C)CC[C@@H](O)[C@]2(C)c3ccc(O)c([O-])c3C(=O)C[C@@H]12 ZINC000034063766 560087683 /nfs/dbraw/zinc/08/76/83/560087683.db2.gz KJZGTFDEYKYJQJ-OGHNNQOOSA-N -1 3 290.359 2.739 1 10 biogenic,in-vitro CFCFHM [O-]c1ccccc1CN1CCCC[C@@]1(O)c1cccnc1 ZINC000096922419 185130911 /nfs/dbraw/zinc/13/09/11/185130911.db2.gz BBKITNAKQHKIJO-QGZVFWFLSA-N -1 3 284.359 2.618 1 10 CFCFHM Cc1c2cccc(O)c2c(=O)oc1-c1ccc(O)c([O-])c1 ZINC000006520685 170209426 /nfs/dbraw/zinc/20/94/26/170209426.db2.gz HESCUSKDPWWOKE-UHFFFAOYSA-N -1 3 284.267 2.885 1 10 CFCFHM [O-]c1c(O)ccc(-c2ccnn2-c2ccccc2)c1O ZINC000049112928 526338278 /nfs/dbraw/zinc/33/82/78/526338278.db2.gz CLEJLKACGRFQCI-UHFFFAOYSA-N -1 3 268.272 2.656 1 10 CFCFHM Cc1cc2oc(-c3ccc(O)cc3)cc([O-])c-2c(=O)c1O ZINC000095099451 560062316 /nfs/dbraw/zinc/06/23/16/560062316.db2.gz MULCLRPFBZDKHF-UHFFFAOYSA-N -1 3 284.267 2.885 1 10 biogenic,in-vitro CFCFHM CC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1cccc(O)c1 ZINC000095592524 185014294 /nfs/dbraw/zinc/01/42/94/185014294.db2.gz KMKYCXKLTHHTFX-MRXNPFEDSA-N -1 3 296.326 2.795 1 10 CFCFHM [O-]c1ccccc1CN1CCCC[C@]1(O)c1cccnc1 ZINC000096922418 185131442 /nfs/dbraw/zinc/13/14/42/185131442.db2.gz BBKITNAKQHKIJO-KRWDZBQOSA-N -1 3 284.359 2.618 1 10 CFCFHM NC(=S)N1N=C(c2ccccc2[O-])C[C@H]1c1ccccc1 ZINC000006581921 170215872 /nfs/dbraw/zinc/21/58/72/170215872.db2.gz IHHBCUGJDXJTSW-AWEZNQCLSA-N -1 3 297.383 2.787 1 10 CFCFHM NC(=S)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccccc1 ZINC000006582184 170215661 /nfs/dbraw/zinc/21/56/61/170215661.db2.gz IHHBCUGJDXJTSW-CQSZACIVSA-N -1 3 297.383 2.787 1 10 CFCFHM CC(=O)N[C@@H](c1cc(F)c2cccnc2c1[O-])C(C)C ZINC000038142067 174134540 /nfs/dbraw/zinc/13/45/40/174134540.db2.gz LVCGKWXAKCRMCA-CYBMUJFWSA-N -1 3 276.311 2.913 1 10 CFCFHM COc1cccc2c1cc1c3c(cc(O)c([O-])c32)C(=O)N1 ZINC000045388786 175374077 /nfs/dbraw/zinc/37/40/77/175374077.db2.gz OEXNBLIETAXCHQ-UHFFFAOYSA-N -1 3 281.267 2.979 1 10 CFCFHM [O-]c1cccc2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000096930035 185132291 /nfs/dbraw/zinc/13/22/91/185132291.db2.gz VNNDXBUBKOYLIM-HNNXBMFYSA-N -1 3 295.338 2.776 1 10 CFCFHM O=C1c2c(ccc(O)c2[O-])CN1Cc1c(F)cccc1F ZINC000042922298 174917122 /nfs/dbraw/zinc/91/71/22/174917122.db2.gz XJTRTDJJYIWVNO-UHFFFAOYSA-N -1 3 291.253 2.532 1 10 CFCFHM O=c1c(-c2ccc(O)c([O-])c2)coc2ccccc12 ZINC000049110734 527468993 /nfs/dbraw/zinc/46/89/93/527468993.db2.gz JGEXBQSHBMXCHX-UHFFFAOYSA-N -1 3 254.241 2.871 1 10 in-vitro CFCFHM CCCCNC1=NC(=O)C(=Cc2ccc([O-])cc2)S1 ZINC000095561892 185009210 /nfs/dbraw/zinc/00/92/10/185009210.db2.gz YQCSBWABFBPPQI-XFXZXTDPSA-N -1 3 276.361 2.752 1 10 CFCFHM C[C@@H](c1ccc(F)cc1)N1Cc2ccc(O)c([O-])c2C1=O ZINC000045246024 175336495 /nfs/dbraw/zinc/33/64/95/175336495.db2.gz JZZNHBULSIGYTO-VIFPVBQESA-N -1 3 287.290 2.954 1 10 CFCFHM [O-]c1ccccc1[C@H]1CC(c2ccccc2O)=NN1 ZINC000045371703 175364086 /nfs/dbraw/zinc/36/40/86/175364086.db2.gz INFGLUYMRONKHY-GFCCVEGCSA-N -1 3 254.289 2.537 1 10 CFCFHM O=C(NCc1ccc2[nH]ccc2c1)c1cccc(O)c1[O-] ZINC000072111990 176317837 /nfs/dbraw/zinc/31/78/37/176317837.db2.gz HCKLWDYYGDVKOB-UHFFFAOYSA-N -1 3 282.299 2.509 1 10 CFCFHM CC(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccc(O)cc1 ZINC000095591402 185013895 /nfs/dbraw/zinc/01/38/95/185013895.db2.gz BRQJEINPOOJLPM-MRXNPFEDSA-N -1 3 296.326 2.795 1 10 CFCFHM Cc1cccc2cc(-c3cc(O)c([O-])c(O)c3)c(=O)oc12 ZINC000096908582 185128293 /nfs/dbraw/zinc/12/82/93/185128293.db2.gz HJKYWSHJOUJHRM-UHFFFAOYSA-N -1 3 284.267 2.885 1 10 CFCFHM Cc1sc2[nH]c(-c3ccc([O-])c(O)c3)nc(=O)c2c1C ZINC000096906966 185127351 /nfs/dbraw/zinc/12/73/51/185127351.db2.gz YKOJOEIHXHEWTI-UHFFFAOYSA-N -1 3 288.328 2.680 1 10 CFCFHM Nc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000040430883 174259703 /nfs/dbraw/zinc/25/97/03/174259703.db2.gz HQLVGHMXFPUJFW-UHFFFAOYSA-N -1 3 298.371 2.717 1 10 CFCFHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2O)=NN1 ZINC000045371697 175364012 /nfs/dbraw/zinc/36/40/12/175364012.db2.gz INFGLUYMRONKHY-LBPRGKRZSA-N -1 3 254.289 2.537 1 10 CFCFHM Cc1cc(C)c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC000085648509 560066990 /nfs/dbraw/zinc/06/69/90/560066990.db2.gz VFBDSWWXBPKGSV-UHFFFAOYSA-N -1 3 252.269 2.784 1 10 biogenic,in-vitro CFCFHM Cc1coc2cc(-c3ccc(O)c([O-])c3)oc(=O)c12 ZINC000045365520 175362343 /nfs/dbraw/zinc/36/23/43/175362343.db2.gz LMNYIHOVVXGRTI-UHFFFAOYSA-N -1 3 258.229 2.773 1 10 CFCFHM Cc1coc2cc(-c3ccc([O-])c(O)c3)oc(=O)c12 ZINC000045365520 175362345 /nfs/dbraw/zinc/36/23/45/175362345.db2.gz LMNYIHOVVXGRTI-UHFFFAOYSA-N -1 3 258.229 2.773 1 10 CFCFHM CCc1cc([O-])c2c(c1)C(=O)c1ccccc1C2=O ZINC000015204997 560229185 /nfs/dbraw/zinc/22/91/85/560229185.db2.gz SPSWRIOYEJHQJQ-UHFFFAOYSA-N -1 3 252.269 2.730 1 10 biogenic,in-vitro CFCFHM C[C@H](c1ccccc1)N1Cc2ccc(O)c([O-])c2C1=O ZINC000045259528 175337325 /nfs/dbraw/zinc/33/73/25/175337325.db2.gz GVZYXTWEFIFCIY-SNVBAGLBSA-N -1 3 269.300 2.815 1 10 CFCFHM O=C(Nc1ccccc1)c1cc2cc(O)c([O-])cc2cn1 ZINC000006575437 170214878 /nfs/dbraw/zinc/21/48/78/170214878.db2.gz SYDQSDKPIPVKLH-UHFFFAOYSA-N -1 3 280.283 2.898 1 10 CFCFHM O=C(Nc1ccccc1)c1cc2cc([O-])c(O)cc2cn1 ZINC000006575437 170214879 /nfs/dbraw/zinc/21/48/79/170214879.db2.gz SYDQSDKPIPVKLH-UHFFFAOYSA-N -1 3 280.283 2.898 1 10 CFCFHM C[C@@H](c1ccccc1)N1Cc2ccc(O)c([O-])c2C1=O ZINC000045286280 175353503 /nfs/dbraw/zinc/35/35/03/175353503.db2.gz GVZYXTWEFIFCIY-JTQLQIEISA-N -1 3 269.300 2.815 1 10 CFCFHM