smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1/C=C/C(=O)c1ccccc1[O-] ZINC000004288951 188101405 /nfs/dbraw/zinc/10/14/05/188101405.db2.gz ARUMOQJPOFYOBO-ZHACJKMWSA-N -1 0 238.286 3.597 20 30 BHEDRM Cc1ccc(C(=O)/C=C/c2ccccc2)c([O-])c1 ZINC000005212434 178368934 /nfs/dbraw/zinc/36/89/34/178368934.db2.gz MUGOFUACMPDNFK-CSKARUKUSA-N -1 0 238.286 3.597 20 30 BHEDRM CCCC(CCC)N=Nc1ccc(C(=O)[O-])cc1 ZINC000007890633 643158581 /nfs/dbraw/zinc/15/85/81/643158581.db2.gz NXXSAFVKRFGVDH-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCC(CCC)N=Nc1cccc(C(=O)[O-])c1 ZINC000020754636 711468689 /nfs/dbraw/zinc/46/86/89/711468689.db2.gz ONRQBVUPTNHAPM-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM Cc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1 ZINC000032263890 178358256 /nfs/dbraw/zinc/35/82/56/178358256.db2.gz OOEWKJHFFYCQBM-KHPPLWFESA-N -1 0 238.286 3.597 20 30 BHEDRM Cc1ccc(C(=O)/C=C\c2ccccc2)c([O-])c1 ZINC000033374156 178369858 /nfs/dbraw/zinc/36/98/58/178369858.db2.gz MUGOFUACMPDNFK-NTMALXAHSA-N -1 0 238.286 3.597 20 30 BHEDRM Cc1cccc(/C=C/C(=O)c2ccccc2[O-])c1 ZINC000044602964 179002790 /nfs/dbraw/zinc/00/27/90/179002790.db2.gz HDDWDDWMOLWPOL-MDZDMXLPSA-N -1 0 238.286 3.597 20 30 BHEDRM Cc1ccsc1/C=C/C(=O)c1ccccc1[O-] ZINC000044603089 640441056 /nfs/dbraw/zinc/44/10/56/640441056.db2.gz LJLPUNPQNQMVKV-VOTSOKGWSA-N -1 0 244.315 3.658 20 30 BHEDRM O=C([O-])c1ccccc1N=NC1CCCCCC1 ZINC000046568825 640786954 /nfs/dbraw/zinc/78/69/54/640786954.db2.gz ACBHHRHHSDDSAH-UHFFFAOYSA-N -1 0 246.310 3.507 20 30 BHEDRM CCCCCCCS[C@@H](C)CC(=O)[O-] ZINC000117473746 589098355 /nfs/dbraw/zinc/09/83/55/589098355.db2.gz BUCSRXYEIBMJAH-JTQLQIEISA-N -1 0 218.362 3.553 20 30 BHEDRM CCCCCCCS[C@H](C)CC(=O)[O-] ZINC000117473748 589098376 /nfs/dbraw/zinc/09/83/76/589098376.db2.gz BUCSRXYEIBMJAH-SNVBAGLBSA-N -1 0 218.362 3.553 20 30 BHEDRM Cc1ccsc1/C=C\C(=O)c1ccccc1[O-] ZINC000213355627 591463287 /nfs/dbraw/zinc/46/32/87/591463287.db2.gz LJLPUNPQNQMVKV-SREVYHEPSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1cccc(/C=C\C(=O)c2ccccc2[O-])c1 ZINC000214524492 583166369 /nfs/dbraw/zinc/16/63/69/583166369.db2.gz HDDWDDWMOLWPOL-KTKRTIGZSA-N -1 0 238.286 3.597 20 30 BHEDRM C[C@@H]1C[C@H]1/N=C\c1cc(Cl)cc(Cl)c1[O-] ZINC000727685192 583736093 /nfs/dbraw/zinc/73/60/93/583736093.db2.gz CURUDBKVVRAUHF-JTWRLREHSA-N -1 0 244.121 3.526 20 30 BHEDRM C[C@@H]1C[C@H]1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000727685195 583735760 /nfs/dbraw/zinc/73/57/60/583735760.db2.gz CURUDBKVVRAUHF-YSONLAGFSA-N -1 0 244.121 3.526 20 30 BHEDRM [O-]c1c(Cl)cc(Cl)cc1/C=N/C1CCC1 ZINC000730464109 584911158 /nfs/dbraw/zinc/91/11/58/584911158.db2.gz GXMQXANFFVSELX-MKMNVTDBSA-N -1 0 244.121 3.670 20 30 BHEDRM [O-]c1c(Cl)cc(Cl)cc1/C=N\C1CCC1 ZINC000730464110 584911143 /nfs/dbraw/zinc/91/11/43/584911143.db2.gz GXMQXANFFVSELX-NSIKDUERSA-N -1 0 244.121 3.670 20 30 BHEDRM CCCCC(CC)N=Nc1ccc(C(=O)[O-])cc1 ZINC000732924140 584941966 /nfs/dbraw/zinc/94/19/66/584941966.db2.gz OLLOFGXRWZRHMU-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCCC(CC)N=Nc1ccccc1C(=O)[O-] ZINC000732924234 584941883 /nfs/dbraw/zinc/94/18/83/584941883.db2.gz UTOJVNLAFYGMCH-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCCC(CC)N=Nc1cccc(C(=O)[O-])c1 ZINC000732924513 584941930 /nfs/dbraw/zinc/94/19/30/584941930.db2.gz WFGGTUWKFBZUFP-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM C[C@@H]1CC[C@H](/N=C/c2ccccc2O)[C@H](C)C1 ZINC000733080810 584942918 /nfs/dbraw/zinc/94/29/18/584942918.db2.gz BTYSRCATBVMWHQ-CUYRWBLWSA-N -1 0 231.339 3.636 20 30 BHEDRM C[C@@H]1CC[C@H](/N=C/c2ccccc2O)[C@@H](C)C1 ZINC000733080811 584943073 /nfs/dbraw/zinc/94/30/73/584943073.db2.gz BTYSRCATBVMWHQ-DTCIMYEYSA-N -1 0 231.339 3.636 20 30 BHEDRM C[C@@H]1CC[C@H](/N=C\c2ccccc2O)[C@H](C)C1 ZINC000733080812 584943006 /nfs/dbraw/zinc/94/30/06/584943006.db2.gz BTYSRCATBVMWHQ-OQIDHAMOSA-N -1 0 231.339 3.636 20 30 BHEDRM C[C@@H]1CC[C@H](/N=C\c2ccccc2O)[C@@H](C)C1 ZINC000733080813 584943014 /nfs/dbraw/zinc/94/30/14/584943014.db2.gz BTYSRCATBVMWHQ-QDUGVGQWSA-N -1 0 231.339 3.636 20 30 BHEDRM C=CCCNc1cc2ccccc2cc1C(=O)[O-] ZINC000736102219 600710775 /nfs/dbraw/zinc/71/07/75/600710775.db2.gz DOQKRIPIXPOKOR-UHFFFAOYSA-N -1 0 241.290 3.526 20 30 BHEDRM C=CCCCSCc1cccc(C(=O)[O-])c1 ZINC000736102427 600378792 /nfs/dbraw/zinc/37/87/92/600378792.db2.gz GXWCASCOXKRSMU-UHFFFAOYSA-N -1 0 236.336 3.584 20 30 BHEDRM C=CCCCSCc1ccc(C(=O)[O-])cc1 ZINC000736102584 600378716 /nfs/dbraw/zinc/37/87/16/600378716.db2.gz QUNPVRIFOQRYJO-UHFFFAOYSA-N -1 0 236.336 3.584 20 30 BHEDRM C=CCCC(CC)N=Nc1ccc(C(=O)[O-])cc1 ZINC000750909371 585221866 /nfs/dbraw/zinc/22/18/66/585221866.db2.gz GOBJUVBLQPYDBI-UHFFFAOYSA-N -1 0 246.310 3.529 20 30 BHEDRM C=CCCC(CC)N=Nc1cccc(C(=O)[O-])c1 ZINC000750911673 585221974 /nfs/dbraw/zinc/22/19/74/585221974.db2.gz GHSKFAWEARZGES-UHFFFAOYSA-N -1 0 246.310 3.529 20 30 BHEDRM C=CCCC(CC)N=Nc1ccccc1C(=O)[O-] ZINC000750933775 585222272 /nfs/dbraw/zinc/22/22/72/585222272.db2.gz MDEPIXBGIKDCFZ-UHFFFAOYSA-N -1 0 246.310 3.529 20 30 BHEDRM CCCCCCCN=Nc1ccc(C(=O)[O-])cc1 ZINC000755456188 585299905 /nfs/dbraw/zinc/29/99/05/585299905.db2.gz SYVXEZOWNUNHOQ-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCCCCCN=Nc1ccccc1C(=O)[O-] ZINC000755600286 585301975 /nfs/dbraw/zinc/30/19/75/585301975.db2.gz HYWVTTGKBGLMCU-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM Cc1ccc(C(=O)/C=C/c2ccsc2)c([O-])c1 ZINC000757475246 585338240 /nfs/dbraw/zinc/33/82/40/585338240.db2.gz IPHBUHLJMMSEQV-HWKANZROSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(C(=O)/C=C\c2ccsc2)c([O-])c1 ZINC000757475255 585338373 /nfs/dbraw/zinc/33/83/73/585338373.db2.gz IPHBUHLJMMSEQV-HYXAFXHYSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(/C=C/C(=O)c2ccccc2[O-])s1 ZINC000757475258 585338444 /nfs/dbraw/zinc/33/84/44/585338444.db2.gz RDBYLGPKYFYETB-CMDGGOBGSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(/C=C\C(=O)c2ccccc2[O-])s1 ZINC000757475260 585338397 /nfs/dbraw/zinc/33/83/97/585338397.db2.gz RDBYLGPKYFYETB-HJWRWDBZSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(C(=O)/C=C\c2cccs2)c([O-])c1 ZINC000757475345 585338510 /nfs/dbraw/zinc/33/85/10/585338510.db2.gz JFIZGILHGCWWHY-ALCCZGGFSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(C(=O)/C=C/c2cccs2)c([O-])c1 ZINC000757475349 585338456 /nfs/dbraw/zinc/33/84/56/585338456.db2.gz JFIZGILHGCWWHY-FNORWQNLSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1cccc(C=CC(=O)c2sccc2[O-])c1 ZINC000771743412 585599334 /nfs/dbraw/zinc/59/93/34/585599334.db2.gz FIIXOMDYJIKVOI-AATRIKPKSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1cccc(C=CC(=O)c2sccc2[O-])c1 ZINC000771743418 585599487 /nfs/dbraw/zinc/59/94/87/585599487.db2.gz FIIXOMDYJIKVOI-WAYWQWQTSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccccc1C=CC(=O)c1sccc1[O-] ZINC000771744202 585599467 /nfs/dbraw/zinc/59/94/67/585599467.db2.gz JUZTWJADJZSQAA-SREVYHEPSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccccc1C=CC(=O)c1sccc1[O-] ZINC000771744203 585599373 /nfs/dbraw/zinc/59/93/73/585599373.db2.gz JUZTWJADJZSQAA-VOTSOKGWSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(C=CC(=O)c2sccc2[O-])cc1 ZINC000771744703 585599490 /nfs/dbraw/zinc/59/94/90/585599490.db2.gz LWUSFARXXGOSDG-SREVYHEPSA-N -1 0 244.315 3.658 20 30 BHEDRM Cc1ccc(C=CC(=O)c2sccc2[O-])cc1 ZINC000771744704 585599368 /nfs/dbraw/zinc/59/93/68/585599368.db2.gz LWUSFARXXGOSDG-VOTSOKGWSA-N -1 0 244.315 3.658 20 30 BHEDRM CC(C)CCC(C)N=Nc1ccccc1C(=O)[O-] ZINC000812441902 586577428 /nfs/dbraw/zinc/57/74/28/586577428.db2.gz INUNDBRUAWEONN-UHFFFAOYSA-N -1 0 248.326 3.609 20 30 BHEDRM CC(C)CON=Cc1ccc2ccccc2c1O ZINC000814883990 586642661 /nfs/dbraw/zinc/64/26/61/586642661.db2.gz LBWALFPWGBQONV-UHFFFAOYSA-N -1 0 243.306 3.552 20 30 BHEDRM CCCCCC(C)N=Nc1ccc(C(=O)[O-])cc1 ZINC000818194149 586878636 /nfs/dbraw/zinc/87/86/36/586878636.db2.gz CZVPANZVGBJZIC-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCCCC(C)N=Nc1cccc(C(=O)[O-])c1 ZINC000818199265 586879160 /nfs/dbraw/zinc/87/91/60/586879160.db2.gz KSWGDFSQYZHFOQ-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM CCCCCC(C)N=Nc1ccccc1C(=O)[O-] ZINC000818265646 586882739 /nfs/dbraw/zinc/88/27/39/586882739.db2.gz RMWULFOCXLMCKO-UHFFFAOYSA-N -1 0 248.326 3.753 20 30 BHEDRM C=CCCCSCc1ccc(C(=O)[O-])s1 ZINC000825671271 601846080 /nfs/dbraw/zinc/84/60/80/601846080.db2.gz JZNKHRKRNOAENZ-UHFFFAOYSA-N -1 0 242.365 3.646 20 30 BHEDRM CCCCCCCNc1cccc(CC(=O)[O-])c1 ZINC000829357649 587493728 /nfs/dbraw/zinc/49/37/28/587493728.db2.gz RPNBHEHFMIUZLT-UHFFFAOYSA-N -1 0 249.354 3.696 20 30 BHEDRM C=C(CC)CSCc1ccc(C(=O)[O-])s1 ZINC000833369799 587709851 /nfs/dbraw/zinc/70/98/51/587709851.db2.gz FLWRHLWLESFJSF-UHFFFAOYSA-N -1 0 242.365 3.646 20 30 BHEDRM CC(CC(C)(C)C)N=Nc1ccc(C(=O)[O-])cc1 ZINC000834911965 587770277 /nfs/dbraw/zinc/77/02/77/587770277.db2.gz IMYPYLHZSJIVLT-UHFFFAOYSA-N -1 0 248.326 3.609 20 30 BHEDRM CC(CC(C)(C)C)N=Nc1cccc(C(=O)[O-])c1 ZINC000834916335 587770908 /nfs/dbraw/zinc/77/09/08/587770908.db2.gz ZTMZLMZCBDIRHP-UHFFFAOYSA-N -1 0 248.326 3.609 20 30 BHEDRM CCCC(CC)N=Nc1cccc(C(=O)[O-])c1C ZINC000844622761 588210377 /nfs/dbraw/zinc/21/03/77/588210377.db2.gz DAFCDCVHNJYAKW-UHFFFAOYSA-N -1 0 248.326 3.671 20 30 BHEDRM CC[C@H](C)CCN=Nc1cccc(C(=O)[O-])c1C ZINC000844623091 588210165 /nfs/dbraw/zinc/21/01/65/588210165.db2.gz KJDJLTKEQDOMHY-JTQLQIEISA-N -1 0 248.326 3.527 20 30 BHEDRM CC[C@@H](C)CCN=Nc1cccc(C(=O)[O-])c1C ZINC000844623092 588210119 /nfs/dbraw/zinc/21/01/19/588210119.db2.gz KJDJLTKEQDOMHY-SNVBAGLBSA-N -1 0 248.326 3.527 20 30 BHEDRM Cc1c(N=NCCCC(C)C)cccc1C(=O)[O-] ZINC000844624053 588210775 /nfs/dbraw/zinc/21/07/75/588210775.db2.gz TVOJJXOFAMRGMK-UHFFFAOYSA-N -1 0 248.326 3.527 20 30 BHEDRM CCCCCCN=Nc1cccc(C(=O)[O-])c1C ZINC000844625295 588211059 /nfs/dbraw/zinc/21/10/59/588211059.db2.gz YHNRFGAFNQIGFU-UHFFFAOYSA-N -1 0 248.326 3.671 20 30 BHEDRM Cc1c(N=NCCC(C)(C)C)cccc1C(=O)[O-] ZINC000844625313 588211203 /nfs/dbraw/zinc/21/12/03/588211203.db2.gz YRLOXVGMOSXQHQ-UHFFFAOYSA-N -1 0 248.326 3.527 20 30 BHEDRM CCC[C@H](C)CN=Nc1cccc(C(=O)[O-])c1C ZINC000844625357 588211247 /nfs/dbraw/zinc/21/12/47/588211247.db2.gz ZVTORHOHSOJISY-JTQLQIEISA-N -1 0 248.326 3.527 20 30 BHEDRM CCC[C@@H](C)CN=Nc1cccc(C(=O)[O-])c1C ZINC000844625358 588211049 /nfs/dbraw/zinc/21/10/49/588211049.db2.gz ZVTORHOHSOJISY-SNVBAGLBSA-N -1 0 248.326 3.527 20 30 BHEDRM CC[C@@H](C)C(C)N=Nc1cccc(C(=O)[O-])c1C ZINC000844626746 588211481 /nfs/dbraw/zinc/21/14/81/588211481.db2.gz BRPKUQWTRSTMEL-SECBINFHSA-N -1 0 248.326 3.527 20 30 BHEDRM CC[C@H](C)C(C)N=Nc1cccc(C(=O)[O-])c1C ZINC000844626747 588211538 /nfs/dbraw/zinc/21/15/38/588211538.db2.gz BRPKUQWTRSTMEL-VIFPVBQESA-N -1 0 248.326 3.527 20 30 BHEDRM CCCCC(C)N=Nc1cccc(C(=O)[O-])c1C ZINC000844627201 588211652 /nfs/dbraw/zinc/21/16/52/588211652.db2.gz HIMPYCTYIGBWCW-UHFFFAOYSA-N -1 0 248.326 3.671 20 30 BHEDRM CCC(CC)CN=Nc1cccc(C(=O)[O-])c1C ZINC000844627542 588211645 /nfs/dbraw/zinc/21/16/45/588211645.db2.gz NTQUQQMGZOTFRL-UHFFFAOYSA-N -1 0 248.326 3.527 20 30 BHEDRM CCC(N=Nc1cccc(C(=O)[O-])c1C)C(C)C ZINC000844628038 588211476 /nfs/dbraw/zinc/21/14/76/588211476.db2.gz WOVYWIQWMKVTPD-UHFFFAOYSA-N -1 0 248.326 3.527 20 30 BHEDRM C=CCC[C@@H](C)Nc1cccc([C@H](C)C(=O)[O-])c1 ZINC000901815179 584499347 /nfs/dbraw/zinc/49/93/47/584499347.db2.gz JAKMORDEXANSRL-NEPJUHHUSA-N -1 0 247.338 3.641 20 30 BHEDRM C=CCC[C@H](C)Nc1cccc([C@@H](C)C(=O)[O-])c1 ZINC000901815180 584499407 /nfs/dbraw/zinc/49/94/07/584499407.db2.gz JAKMORDEXANSRL-NWDGAFQWSA-N -1 0 247.338 3.641 20 30 BHEDRM C=CCC[C@H](C)Nc1cccc([C@H](C)C(=O)[O-])c1 ZINC000901815184 584499352 /nfs/dbraw/zinc/49/93/52/584499352.db2.gz JAKMORDEXANSRL-RYUDHWBXSA-N -1 0 247.338 3.641 20 30 BHEDRM C=CCC[C@@H](C)Nc1cccc([C@@H](C)C(=O)[O-])c1 ZINC000901815186 584499307 /nfs/dbraw/zinc/49/93/07/584499307.db2.gz JAKMORDEXANSRL-VXGBXAGGSA-N -1 0 247.338 3.641 20 30 BHEDRM CC(C)CCC(C)N=Nc1ccc(C(=O)[O-])cc1 ZINC000916240966 641919248 /nfs/dbraw/zinc/91/92/48/641919248.db2.gz ZBWHTJRULHSYCM-UHFFFAOYSA-N -1 0 248.326 3.609 20 30 BHEDRM