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(C=C([O-])c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000100351357 185713579 /nfs/dbraw/zinc/71/35/79/185713579.db2.gz GSKRVOHVQCUTJZ-UHFFFAOYSA-N -2 3 274.703 3.501 50 0 biogenic CHAAHL CCCCCCc1c(C)c2c([O-])cc([O-])cc2oc1=O ZINC000008764791 170354782 /nfs/dbraw/zinc/35/47/82/170354782.db2.gz ITHCYOPLUFBMGC-UHFFFAOYSA-N -2 3 276.332 3.635 50 0 biogenic CHAAHL Cc1ccc(C(=O)C=C([O-])c2ccc(Cl)cc2)c([O-])c1 ZINC000100489383 567888625 /nfs/dbraw/zinc/88/86/25/567888625.db2.gz QUHUQPIPCRWUEQ-UHFFFAOYSA-N -2 3 288.730 3.810 50 0 CHAAHL O=C(C=C([O-])c1ccccc1Cl)c1ccccc1[O-] ZINC000100019229 567911886 /nfs/dbraw/zinc/91/18/86/567911886.db2.gz LHPUZLSWSLSCEQ-UHFFFAOYSA-N -2 3 274.703 3.501 50 0 biogenic CHAAHL Cc1cc(C)c2nc(-c3ccccc3[O-])cc(C(=O)[O-])c2c1 ZINC000002521451 567937725 /nfs/dbraw/zinc/93/77/25/567937725.db2.gz OJTLBMCRYBWDEB-UHFFFAOYSA-N -2 3 293.322 3.922 50 0 CHAAHL Cc1ccc2nc(-c3ccccc3[O-])cc(C(=O)[O-])c2c1 ZINC000001457172 567837554 /nfs/dbraw/zinc/83/75/54/567837554.db2.gz WAHCUXNTPSKLRO-UHFFFAOYSA-N -2 3 279.295 3.614 50 0 CHAAHL CCCCc1cc(C(=O)c2ccccc2)c([O-])cc1[O-] ZINC000002182839 570375087 /nfs/dbraw/zinc/37/50/87/570375087.db2.gz KWTMISVOOKXPBG-UHFFFAOYSA-N -2 3 270.328 3.671 50 0 CHAAHL O=C([O-])c1cc(-c2ccccc2[O-])nc2ccc(Cl)cc21 ZINC000002521449 567847513 /nfs/dbraw/zinc/84/75/13/567847513.db2.gz SJXXHJMCMCZBBF-UHFFFAOYSA-N -2 3 299.713 3.959 50 0 CHAAHL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)c1ccc2ccccc2c1[O-] ZINC000000268995 567926097 /nfs/dbraw/zinc/92/60/97/567926097.db2.gz PEAHXHATDQRGOQ-UONOGXRCSA-N -2 3 298.338 3.619 50 0 CHAAHL O=C([O-])C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000002847139 567887355 /nfs/dbraw/zinc/88/73/55/567887355.db2.gz MXZMXRGCRQAVJR-GFCCVEGCSA-N -2 3 276.719 3.652 50 0 CHAAHL O=C([O-])C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000004281544 567888198 /nfs/dbraw/zinc/88/81/98/567888198.db2.gz MXZMXRGCRQAVJR-LBPRGKRZSA-N -2 3 276.719 3.652 50 0 CHAAHL CCCCCCSc1nc([O-])c([C@H](C)CC)c(=O)[n-]1 ZINC000016662317 520108426 /nfs/dbraw/zinc/10/84/26/520108426.db2.gz ZAOVTEGSLLVAMQ-SNVBAGLBSA-N -2 3 284.425 3.661 50 0 CHAAHL O=C([O-])c1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000004302827 567856522 /nfs/dbraw/zinc/85/65/22/567856522.db2.gz NKGXTAPQUUOJCZ-UXBLZVDNSA-N -2 3 291.306 3.809 50 0 CHAAHL COc1cccc2c1c([O-])cc(C(=O)[O-])c2-c1ccccc1 ZINC000000392838 169628196 /nfs/dbraw/zinc/62/81/96/169628196.db2.gz GTALHGSRIPHFRL-UHFFFAOYSA-N -2 3 294.306 3.919 50 0 CHAAHL CC(C)(C)c1ccc(C(=O)c2ccc([O-])cc2[O-])cc1 ZINC000000165453 567924140 /nfs/dbraw/zinc/92/41/40/567924140.db2.gz VVEFXKUGUXUOSZ-UHFFFAOYSA-N -2 3 270.328 3.626 50 0 CHAAHL C=Cc1cc([O-])cc2nc(-c3ccc([O-])c(F)c3)oc21 ZINC000003817763 567853465 /nfs/dbraw/zinc/85/34/65/567853465.db2.gz MQIMZDXIAHJKQP-UHFFFAOYSA-N -2 3 271.247 3.688 50 0 in-man CHAAHL O=c1c(-c2ccc(Cl)cc2)coc2cc([O-])cc([O-])c12 ZINC000005731170 170134347 /nfs/dbraw/zinc/13/43/47/170134347.db2.gz CEYJHCLWEJDJFS-UHFFFAOYSA-N -2 3 288.686 3.525 50 0 biogenic CHAAHL O=C([O-])[C@H]1CCCC[C@H]1C(=O)c1ccc2ccccc2c1[O-] ZINC000000268999 567926108 /nfs/dbraw/zinc/92/61/08/567926108.db2.gz PEAHXHATDQRGOQ-KGLIPLIRSA-N -2 3 298.338 3.619 50 0 CHAAHL Cc1ccc([O-])c(C(=O)C=C([O-])c2ccc(Cl)cc2)c1 ZINC000001506038 566901334 /nfs/dbraw/zinc/90/13/34/566901334.db2.gz AALQRZYXRYPZSN-UHFFFAOYSA-N -2 3 288.730 3.810 50 0 CHAAHL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)c1ccc2ccccc2c1[O-] ZINC000000268997 567926059 /nfs/dbraw/zinc/92/60/59/567926059.db2.gz PEAHXHATDQRGOQ-ZIAGYGMSSA-N -2 3 298.338 3.619 50 0 CHAAHL O=C([O-])[C@H]1CCCC[C@@H]1C(=O)c1ccc2ccccc2c1[O-] ZINC000000268998 567925965 /nfs/dbraw/zinc/92/59/65/567925965.db2.gz PEAHXHATDQRGOQ-KBPBESRZSA-N -2 3 298.338 3.619 50 0 CHAAHL O=C1[N-]C(=S)SC1=Cc1ccc2ccccc2c1[O-] ZINC000003211601 567163609 /nfs/dbraw/zinc/16/36/09/567163609.db2.gz UOSQPJQCLMWXSK-YRNVUSSQSA-N -2 3 287.365 3.875 50 0 CHAAHL O=C(Nc1ccccc1[O-])c1cc2ccccc2cc1[O-] ZINC000021866407 171335238 /nfs/dbraw/zinc/33/52/38/171335238.db2.gz NETKVQLBQSBWRC-UHFFFAOYSA-N -2 3 279.295 3.503 50 0 CHAAHL O=C([O-])c1cc(/C=C/c2cccc([O-])c2)nc2ccccc21 ZINC000006508048 326818687 /nfs/dbraw/zinc/81/86/87/326818687.db2.gz HRDRKTYUVQMXGN-CMDGGOBGSA-N -2 3 291.306 3.809 50 0 CHAAHL Cc1ccc(C(=O)C=C([O-])c2cccc(Cl)c2)c([O-])c1 ZINC000105991630 186096489 /nfs/dbraw/zinc/09/64/89/186096489.db2.gz SPSQILRYYDFYLQ-UHFFFAOYSA-N -2 3 288.730 3.810 50 0 CHAAHL Cc1cccc2c(C(=O)[O-])cc(-c3ccccc3[O-])nc12 ZINC000005175815 170073508 /nfs/dbraw/zinc/07/35/08/170073508.db2.gz WWYPLHNZZASFOD-UHFFFAOYSA-N -2 3 279.295 3.614 50 0 CHAAHL O=c1c(-c2ccccc2Cl)coc2cc([O-])cc([O-])c12 ZINC000094993400 567127059 /nfs/dbraw/zinc/12/70/59/567127059.db2.gz JHHIXMLRBKTPEW-UHFFFAOYSA-N -2 3 288.686 3.525 50 0 CHAAHL O=C([O-])C/C(=C\c1cccc([O-])c1)c1nc2ccccc2o1 ZINC000096867704 185119430 /nfs/dbraw/zinc/11/94/30/185119430.db2.gz BZVVTUOIVIAKBW-XYOKQWHBSA-N -2 3 295.294 3.549 50 0 CHAAHL CCc1ccc(Oc2coc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000005908917 170153862 /nfs/dbraw/zinc/15/38/62/170153862.db2.gz DWFQQKXEKFTDSV-UHFFFAOYSA-N -2 3 298.294 3.559 50 0 biogenic CHAAHL O=C1[N-]C(=S)SC1=Cc1ccc2ccccc2c1[O-] ZINC000038170109 567195311 /nfs/dbraw/zinc/19/53/11/567195311.db2.gz UOSQPJQCLMWXSK-XFFZJAGNSA-N -2 3 287.365 3.875 50 0 CHAAHL CCCCCCSc1nc([O-])c([C@@H](C)CC)c(=O)[n-]1 ZINC000002885683 567850093 /nfs/dbraw/zinc/85/00/93/567850093.db2.gz ZAOVTEGSLLVAMQ-JTQLQIEISA-N -2 3 284.425 3.661 50 0 CHAAHL Cc1ccc(C(=O)C=C([O-])c2ccccc2Cl)c([O-])c1 ZINC000004693021 567888388 /nfs/dbraw/zinc/88/83/88/567888388.db2.gz MTCAJYRFJCYRMW-UHFFFAOYSA-N -2 3 288.730 3.810 50 0 CHAAHL O=C([O-])c1ccc(-c2ccc([O-])c(F)c2)cc1Cl ZINC000065350159 567898714 /nfs/dbraw/zinc/89/87/14/567898714.db2.gz ILFLVNGGZILIJW-UHFFFAOYSA-N -2 3 266.655 3.550 50 0 CHAAHL Cc1c(C(=O)[O-])cccc1-c1cc([O-])ccc1Cl ZINC000065351252 567898532 /nfs/dbraw/zinc/89/85/32/567898532.db2.gz IKXZFFSKUCRXOB-UHFFFAOYSA-N -2 3 262.692 3.719 50 0 CHAAHL Cc1ccc2nc(-c3ccccc3[O-])c(C)c(C(=O)[O-])c2c1 ZINC000001457153 169707164 /nfs/dbraw/zinc/70/71/64/169707164.db2.gz ADXUXAUDSZIRHI-UHFFFAOYSA-N -2 3 293.322 3.922 50 0 CHAAHL O=C([O-])c1cc(-c2ccccc2[O-])nc2c(Cl)cccc12 ZINC000002521450 567847352 /nfs/dbraw/zinc/84/73/52/567847352.db2.gz KVFZPSDQSZKXFB-UHFFFAOYSA-N -2 3 299.713 3.959 50 0 CHAAHL O=C([O-])c1ccc(-c2cc([O-])cc(Br)c2)cc1 ZINC000065343828 567898616 /nfs/dbraw/zinc/89/86/16/567898616.db2.gz GFLRKQGGLVBGNL-UHFFFAOYSA-N -2 3 293.116 3.520 50 0 CHAAHL