smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(C2CCCCC2)cc(Cl)c1[O-] ZINC000000155507 181084893 /nfs/dbraw/zinc/08/48/93/181084893.db2.gz IJKCQPMFLPRPNN-UHFFFAOYSA-N -1 0 235.714 3.965 50 30 BHEARM C=C(C)c1cccc2cccc(C(=O)[O-])c21 ZINC000000345553 346413468 /nfs/dbraw/zinc/41/34/68/346413468.db2.gz QOACMPIOQHEHBS-UHFFFAOYSA-N -1 0 212.248 3.571 50 30 BHEARM CCCCCCCCCCCC(=O)[O-] ZINC000001529498 342702543 /nfs/dbraw/zinc/70/25/43/342702543.db2.gz POULHZVOKOAJMA-UHFFFAOYSA-N -1 0 200.322 3.992 50 30 endogenous,world BHEARM CCCCCCCCCCCC[C@H](O)C(=O)[O-] ZINC000001538404 342702452 /nfs/dbraw/zinc/70/24/52/342702452.db2.gz JYZJYKOZGGEXSX-ZDUSSCGKSA-N -1 0 244.375 3.743 50 30 endogenous,in-man BHEARM CCCCCCCCC(C)(C)C(=O)[O-] ZINC000001555541 188274098 /nfs/dbraw/zinc/27/40/98/188274098.db2.gz QTZDCGSNJUZNBJ-UHFFFAOYSA-N -1 0 200.322 3.848 50 30 BHEARM CCCCCCCOC(=O)c1ccc(O)cc1 ZINC000001568932 383905218 /nfs/dbraw/zinc/90/52/18/383905218.db2.gz ZTJORNVITHUQJA-UHFFFAOYSA-N -1 0 236.311 3.519 50 30 endogenous,in-man BHEARM CCCCCCCCCCOCCC(=O)[O-] ZINC000001641921 342706818 /nfs/dbraw/zinc/70/68/18/342706818.db2.gz ZYLHDTBQHXSLEZ-UHFFFAOYSA-N -1 0 230.348 3.618 50 30 BHEARM CCCCCCCCSCCC(=O)[O-] ZINC000001693813 342709768 /nfs/dbraw/zinc/70/97/68/342709768.db2.gz OIXUWMYLRUBAHK-UHFFFAOYSA-N -1 0 218.362 3.555 50 30 BHEARM CCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000001698904 168657222 /nfs/dbraw/zinc/65/72/22/168657222.db2.gz ZRVIYEJYXIDATJ-UHFFFAOYSA-N -1 0 236.311 3.734 50 30 in-vitro BHEARM C#CCCCCCCCCCCC(=O)[O-] ZINC000001786904 358654363 /nfs/dbraw/zinc/65/43/63/358654363.db2.gz HWIFJCZFXIICIS-UHFFFAOYSA-N -1 0 210.317 3.605 50 30 BHEARM CCCCCCCCOC(=S)[S-] ZINC000002035930 342714901 /nfs/dbraw/zinc/71/49/01/342714901.db2.gz FYHQYEVHSYHJHO-UHFFFAOYSA-N -1 0 206.376 3.578 50 30 in-vitro BHEARM CCCCCCCCCCCC[C@@H](O)C(=O)[O-] ZINC000002036092 342714858 /nfs/dbraw/zinc/71/48/58/342714858.db2.gz JYZJYKOZGGEXSX-CYBMUJFWSA-N -1 0 244.375 3.743 50 30 endogenous,in-man BHEARM CCCCCCCCCCC[C@H](O)CC(=O)[O-] ZINC000002039068 358149004 /nfs/dbraw/zinc/14/90/04/358149004.db2.gz ATRNZOYKSNPPBF-ZDUSSCGKSA-N -1 0 244.375 3.743 50 30 in-vitro BHEARM CCCCCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000002039069 342715169 /nfs/dbraw/zinc/71/51/69/342715169.db2.gz ATRNZOYKSNPPBF-CYBMUJFWSA-N -1 0 244.375 3.743 50 30 endogenous,in-man BHEARM O=C([O-])CCCCCCCCCCS ZINC000002164257 383954594 /nfs/dbraw/zinc/95/45/94/383954594.db2.gz GWOLZNVIRIHJHB-UHFFFAOYSA-N -1 0 218.362 3.512 50 30 in-vivo BHEARM CCCCCCCc1ccc(C(=O)[O-])cc1 ZINC000002166918 168659770 /nfs/dbraw/zinc/65/97/70/168659770.db2.gz VSUKEWPHURLYTK-UHFFFAOYSA-N -1 0 220.312 3.898 50 30 BHEARM CCCCCCCCC#CC#CCCCC(=O)[O-] ZINC000002509479 383969511 /nfs/dbraw/zinc/96/95/11/383969511.db2.gz RPTNONNBJKKVEV-UHFFFAOYSA-N -1 0 248.366 3.999 50 30 BHEARM CCCCCCCC[C@H](CC)C(=O)[O-] ZINC000002509964 342721836 /nfs/dbraw/zinc/72/18/36/342721836.db2.gz WJZIPMQUKSTHLV-NSHDSACASA-N -1 0 200.322 3.848 50 30 BHEARM CCCCCCCCC[C@H](C)C(=O)[O-] ZINC000002528258 342722726 /nfs/dbraw/zinc/72/27/26/342722726.db2.gz PFFITEZSYJIHHR-NSHDSACASA-N -1 0 200.322 3.848 50 30 BHEARM CCCCCCCC[C@H](C)CC(=O)[O-] ZINC000002530733 342722971 /nfs/dbraw/zinc/72/29/71/342722971.db2.gz SHTJBHFHMAKAPT-NSHDSACASA-N -1 0 200.322 3.848 50 30 in-vitro BHEARM Cc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000004252606 178354684 /nfs/dbraw/zinc/35/46/84/178354684.db2.gz OOEWKJHFFYCQBM-ZHACJKMWSA-N -1 0 238.286 3.597 50 30 in-vivo BHEARM O=C(/C=C/c1ccco1)c1cccc(Cl)c1[O-] ZINC000004349948 384059364 /nfs/dbraw/zinc/05/93/64/384059364.db2.gz WDBKFOOHOSAOOE-VOTSOKGWSA-N -1 0 248.665 3.535 50 30 BHEARM O=C(/C=C/c1ccco1)c1cc(Cl)ccc1[O-] ZINC000004804526 385113654 /nfs/dbraw/zinc/11/36/54/385113654.db2.gz WUUQATKGYNLGLM-GQCTYLIASA-N -1 0 248.665 3.535 50 30 BHEARM [O-]/N=C(\c1cc2ccccc2o1)c1ccccc1 ZINC000004811641 384080308 /nfs/dbraw/zinc/08/03/08/384080308.db2.gz HKJPUKFSRLNVKF-NXVVXOECSA-N -1 0 237.258 3.659 50 30 BHEARM CCCCC/C(=N\O)c1cccc(Cl)c1[O-] ZINC000005417785 342763600 /nfs/dbraw/zinc/76/36/00/342763600.db2.gz LHLXCEARNJJBKW-SDNWHVSQSA-N -1 0 241.718 3.804 50 30 BHEARM [O-]/N=C\c1ccccc1Oc1cccc(Cl)c1 ZINC000005771458 385908205 /nfs/dbraw/zinc/90/82/05/385908205.db2.gz CQTYNUSPJAQAPN-DHDCSXOGSA-N -1 0 247.681 3.940 50 30 BHEARM O=C([O-])c1ccc(N=NC2CCCCCC2)cc1 ZINC000006943087 361152633 /nfs/dbraw/zinc/15/26/33/361152633.db2.gz ZRIRSBPTJQQLKX-UHFFFAOYSA-N -1 0 246.310 3.507 50 30 BHEARM O=C([O-])CCCCCCCCCCCS ZINC000012954423 384344785 /nfs/dbraw/zinc/34/47/85/384344785.db2.gz SDAWVOFJSUUKMR-UHFFFAOYSA-N -1 0 232.389 3.902 50 30 BHEARM [O-]/N=C\c1ccccc1Oc1ccc(F)c(F)c1 ZINC000013397347 384360313 /nfs/dbraw/zinc/36/03/13/384360313.db2.gz JGLVDIVHVFZUDA-PXNMLYILSA-N -1 0 249.216 3.565 50 30 BHEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1 ZINC000015206697 386569649 /nfs/dbraw/zinc/56/96/49/386569649.db2.gz SGZOYHLQNUSAIL-IUODEOHRSA-N -1 0 234.339 3.934 50 30 biogenic,in-vitro BHEARM C=C(C(=O)[O-])[C@H]1C=C2[C@@H](C)CCC[C@]2(C)CC1 ZINC000015206758 188051590 /nfs/dbraw/zinc/05/15/90/188051590.db2.gz PHYJIMYAZBSQFJ-JVLSTEMRSA-N -1 0 234.339 3.790 50 30 BHEARM C[C@H](/N=C/c1ccccc1O)c1ccccc1 ZINC000017837189 342928165 /nfs/dbraw/zinc/92/81/65/342928165.db2.gz KXFHUWSZKOXLFW-JASJWYONSA-N -1 0 225.291 3.572 50 30 BHEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 ZINC000033985877 187372390 /nfs/dbraw/zinc/37/23/90/187372390.db2.gz UJQGVDNQDFTTLZ-VNHYZAJKSA-N -1 0 234.339 3.790 50 30 endogenous,in-man BHEARM N#Cc1ccc(-c2ccc([S-])cc2)cc1 ZINC000034368074 181095131 /nfs/dbraw/zinc/09/51/31/181095131.db2.gz ZZSHJNKMDIZSFY-UHFFFAOYSA-N -1 0 211.289 3.514 50 30 BHEARM C=CC[C@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000034514428 187286741 /nfs/dbraw/zinc/28/67/41/187286741.db2.gz KPZNUENYSGBIBF-QMMMGPOBSA-N -1 0 245.105 3.738 50 30 BHEARM C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 ZINC000034564537 188060781 /nfs/dbraw/zinc/06/07/81/188060781.db2.gz PLQMEXSCSAIXGB-SAXRGWBVSA-N -1 0 234.339 3.646 50 30 biogenic,in-vitro BHEARM N#CC=C([O-])c1sc2ccccc2c1Cl ZINC000043573944 387512103 /nfs/dbraw/zinc/51/21/03/387512103.db2.gz ZTVUNISTDYZSJR-UHFFFAOYSA-N -1 0 235.695 3.651 50 30 BHEARM CCCCCCCC[C@@H](C)CC(=O)[O-] ZINC000059297041 385043090 /nfs/dbraw/zinc/04/30/90/385043090.db2.gz SHTJBHFHMAKAPT-LLVKDONJSA-N -1 0 200.322 3.848 50 30 in-vitro BHEARM CCCCCCCCCOC(=S)[S-] ZINC000079789544 384514010 /nfs/dbraw/zinc/51/40/10/384514010.db2.gz TVJLLHBUWBDVHC-UHFFFAOYSA-N -1 0 220.403 3.968 50 30 BHEARM [O-]/N=C(/c1cc2ccccc2o1)c1ccccc1 ZINC000100103959 384616658 /nfs/dbraw/zinc/61/66/58/384616658.db2.gz HKJPUKFSRLNVKF-FOCLMDBBSA-N -1 0 237.258 3.659 50 30 BHEARM [O-]/N=C/c1ccccc1Oc1cccc(Cl)c1 ZINC000100125175 384618689 /nfs/dbraw/zinc/61/86/89/384618689.db2.gz CQTYNUSPJAQAPN-OQLLNIDSSA-N -1 0 247.681 3.940 50 30 BHEARM CCCCCCCC[C@@H](CC)C(=O)[O-] ZINC000100141402 384618214 /nfs/dbraw/zinc/61/82/14/384618214.db2.gz WJZIPMQUKSTHLV-LLVKDONJSA-N -1 0 200.322 3.848 50 30 BHEARM CCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000100299557 384630351 /nfs/dbraw/zinc/63/03/51/384630351.db2.gz PFFITEZSYJIHHR-LLVKDONJSA-N -1 0 200.322 3.848 50 30 BHEARM CC(=O)C=C(C)Nc1ccccc1[S-] ZINC000100546129 191063413 /nfs/dbraw/zinc/06/34/13/191063413.db2.gz PNKRZLKWLWZIDN-BRVZEXMBSA-N -1 0 207.298 3.530 50 30 BHEARM CCCCCCCCC1(C(=O)[O-])CCC1 ZINC000101173734 384374714 /nfs/dbraw/zinc/37/47/14/384374714.db2.gz VCNZCFVNRLWIQM-UHFFFAOYSA-N -1 0 212.333 3.992 50 30 BHEARM O=CC=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000101496829 410773509 /nfs/dbraw/zinc/77/35/09/410773509.db2.gz HSKCBYJAYGRYPB-ZHACJKMWSA-N -1 0 224.259 3.608 50 30 BHEARM CCCCCCC[P@](=O)([O-])c1ccccc1 ZINC000108466897 490141218 /nfs/dbraw/zinc/14/12/18/490141218.db2.gz IZFXHXHXQHHZFU-UHFFFAOYSA-N -1 0 240.283 3.553 50 30 BHEARM CC(=O)C=C(C)Nc1ccccc1[S-] ZINC000252624407 364274869 /nfs/dbraw/zinc/27/48/69/364274869.db2.gz PNKRZLKWLWZIDN-FIMQDFCFSA-N -1 0 207.298 3.530 50 30 BHEARM CC(=O)C=C(C)Nc1ccccc1[S-] ZINC000252624408 364274510 /nfs/dbraw/zinc/27/45/10/364274510.db2.gz PNKRZLKWLWZIDN-LIEVUWFWSA-N -1 0 207.298 3.530 50 30 BHEARM