smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1CCC(C2CCC(CC(=O)[O-])CC2)CC1 ZINC000000353518 169615664 /nfs/dbraw/zinc/61/56/64/169615664.db2.gz PSPVPJKUSJCOQB-UHFFFAOYSA-N -1 0 266.425 4.874 40 0 CJABRM O=Cc1cc(Cc2cccc3ccccc32)cc(Cl)c1[O-] ZINC000000570147 570369994 /nfs/dbraw/zinc/36/99/94/570369994.db2.gz SYEOLDXYOBLSCA-UHFFFAOYSA-N -1 0 296.753 4.602 40 0 CJABRM O=C([O-])/C(=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001570058 567837893 /nfs/dbraw/zinc/83/78/93/567837893.db2.gz MBMFVYCYORPQIV-NTEUORMPSA-N -1 0 293.149 4.619 40 0 CJABRM O=C([O-])/C(=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001570059 567838196 /nfs/dbraw/zinc/83/81/96/567838196.db2.gz MBMFVYCYORPQIV-ZROIWOOFSA-N -1 0 293.149 4.619 40 0 CJABRM O=C([O-])CCCCCCCCCC[C@@H]1C=CCC1 ZINC000001570657 567838374 /nfs/dbraw/zinc/83/83/74/567838374.db2.gz SRELFLQJDOTNLJ-OAHLLOKOSA-N -1 0 252.398 4.938 40 0 biogenic,in-vitro CJABRM O=C([O-])CCCCC=C(c1ccccc1)c1ccccc1 ZINC000001581706 567838590 /nfs/dbraw/zinc/83/85/90/567838590.db2.gz DKGSOSXANWHAIH-UHFFFAOYSA-N -1 0 280.367 4.763 40 0 CJABRM CC[C@H](c1ccc2cc(F)ccc2c1)C(C)(C)C(=O)[O-] ZINC000001583718 567838789 /nfs/dbraw/zinc/83/87/89/567838789.db2.gz OWWYPRDPEKMCLV-OAHLLOKOSA-N -1 0 274.335 4.583 40 0 CJABRM CCC(C)(C)c1ccc(Oc2cccc(C(=O)[O-])c2)cc1 ZINC000001586330 566991122 /nfs/dbraw/zinc/99/11/22/566991122.db2.gz JFXXHIZGJDHSSF-UHFFFAOYSA-N -1 0 284.355 4.865 40 0 in-vitro CJABRM CCCC[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000001592707 169720984 /nfs/dbraw/zinc/72/09/84/169720984.db2.gz UJTIMNHOAZVPNL-FQEVSTJZSA-N -1 0 296.410 4.832 40 0 CJABRM C[C@@H](C(=O)[O-])c1c2ccccc2ccc1-c1ccccc1 ZINC000001599946 567839011 /nfs/dbraw/zinc/83/90/11/567839011.db2.gz HLCIJCXLHQYCPA-CYBMUJFWSA-N -1 0 276.335 4.695 40 0 CJABRM O=C([O-])[C@@H](CCc1cccc2ccccc21)c1ccccc1 ZINC000001599955 567937484 /nfs/dbraw/zinc/93/74/84/567937484.db2.gz PEWFWPHMEPDLMY-IBGZPJMESA-N -1 0 290.362 4.641 40 0 CJABRM CC[C@@H](C(=O)[O-])C1=C(c2ccccc2)CCc2ccccc21 ZINC000001599959 567839108 /nfs/dbraw/zinc/83/91/08/567839108.db2.gz CGDYNXMPFQQIFG-MRXNPFEDSA-N -1 0 292.378 4.654 40 0 CJABRM Cc1ccccc1C1=C(CC(=O)[O-])c2ccccc2C[C@@H]1C ZINC000001599960 567838869 /nfs/dbraw/zinc/83/88/69/567838869.db2.gz KYYGXRDTRFSLBL-AWEZNQCLSA-N -1 0 292.378 4.573 40 0 CJABRM COc1ccc2cc([C@@H]3CCC[C@@]3(C)CC(=O)[O-])ccc2c1 ZINC000001602143 567839384 /nfs/dbraw/zinc/83/93/84/567839384.db2.gz BNQFHRQCUFESMM-HKUYNNGSSA-N -1 0 298.382 4.597 40 0 CJABRM COc1ccc2cc([C@@H]3CCC[C@]3(C)CC(=O)[O-])ccc2c1 ZINC000001602144 567839406 /nfs/dbraw/zinc/83/94/06/567839406.db2.gz BNQFHRQCUFESMM-PKOBYXMFSA-N -1 0 298.382 4.597 40 0 CJABRM COc1ccc2cc([C@H]3CCC[C@@]3(C)CC(=O)[O-])ccc2c1 ZINC000001602145 567839391 /nfs/dbraw/zinc/83/93/91/567839391.db2.gz BNQFHRQCUFESMM-MJGOQNOKSA-N -1 0 298.382 4.597 40 0 CJABRM COc1ccc2cc([C@H]3CCC[C@]3(C)CC(=O)[O-])ccc2c1 ZINC000001602146 567839461 /nfs/dbraw/zinc/83/94/61/567839461.db2.gz BNQFHRQCUFESMM-IEBWSBKVSA-N -1 0 298.382 4.597 40 0 CJABRM C[C@@H](c1ccc2cccc(F)c2c1)c1ccccc1C(=O)[O-] ZINC000001621316 567839816 /nfs/dbraw/zinc/83/98/16/567839816.db2.gz OZYFBXUEIQRFRZ-LBPRGKRZSA-N -1 0 294.325 4.829 40 0 CJABRM C[C@@H](c1ccccc1C(=O)[O-])c1cc(F)cc2ccccc21 ZINC000001621317 567839844 /nfs/dbraw/zinc/83/98/44/567839844.db2.gz IBWDFQLDPNJYEA-LBPRGKRZSA-N -1 0 294.325 4.829 40 0 CJABRM C[C@H](c1ccc2ccccc2c1)c1c(F)cccc1C(=O)[O-] ZINC000001632871 567840188 /nfs/dbraw/zinc/84/01/88/567840188.db2.gz MDWQJQYUCCMACV-GFCCVEGCSA-N -1 0 294.325 4.829 40 0 CJABRM C[C@@H](c1ccccc1C(=O)[O-])c1cccc2ccccc21 ZINC000001632877 570383835 /nfs/dbraw/zinc/38/38/35/570383835.db2.gz VQTAIWLYZOPAPU-CYBMUJFWSA-N -1 0 276.335 4.690 40 0 CJABRM S=C([N-]c1ccccc1)Sc1ccc(Cl)cc1 ZINC000001661301 567840428 /nfs/dbraw/zinc/84/04/28/567840428.db2.gz GYDVEUINDWKQLV-UHFFFAOYSA-N -1 0 279.817 4.829 40 0 CJABRM O=C([O-])CCCc1ccc(C2CCCC2)c2ccccc12 ZINC000001661408 566996992 /nfs/dbraw/zinc/99/69/92/566996992.db2.gz JTJULEUVNXHYQU-UHFFFAOYSA-N -1 0 282.383 4.905 40 0 CJABRM O=C([O-])/C(=C/c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000001665246 566996328 /nfs/dbraw/zinc/99/63/28/566996328.db2.gz LBOIPIBTNHTVJE-NTEUORMPSA-N -1 0 293.149 4.619 40 0 CJABRM O=C([O-])/C(=C\c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000001665247 567840366 /nfs/dbraw/zinc/84/03/66/567840366.db2.gz LBOIPIBTNHTVJE-ZROIWOOFSA-N -1 0 293.149 4.619 40 0 CJABRM C[C@@H](CCCCCCCCC(=O)[O-])c1ccccc1 ZINC000001668667 567840572 /nfs/dbraw/zinc/84/05/72/567840572.db2.gz BOJGHMZSMNYSRJ-HNNXBMFYSA-N -1 0 262.393 4.996 40 0 CJABRM O=C([O-])c1cccc2ccc3c(c21)Nc1ccccc1S3 ZINC000001671880 567841149 /nfs/dbraw/zinc/84/11/49/567841149.db2.gz UENNCHJUWHZXIN-UHFFFAOYSA-N -1 0 293.347 4.746 40 0 CJABRM O=C([O-])[C@H]1c2ccccc2-c2c1cccc2-c1ccccc1 ZINC000001673911 567841007 /nfs/dbraw/zinc/84/10/07/567841007.db2.gz QQVOPIROBOUADF-IBGZPJMESA-N -1 0 286.330 4.551 40 0 CJABRM O=C([O-])CCCCCCCCCC[C@H]1C=CCC1 ZINC000001682402 560183793 /nfs/dbraw/zinc/18/37/93/560183793.db2.gz SRELFLQJDOTNLJ-HNNXBMFYSA-N -1 0 252.398 4.938 40 0 in-vitro CJABRM C[C@H](c1ccccc1)c1ccc2ccccc2c1C(=O)[O-] ZINC000001692860 567841647 /nfs/dbraw/zinc/84/16/47/567841647.db2.gz JZNQNZOGNHODMG-CYBMUJFWSA-N -1 0 276.335 4.690 40 0 CJABRM C[C@@H](c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000001697511 169744561 /nfs/dbraw/zinc/74/45/61/169744561.db2.gz KGKIQZHHHMQHFO-VHSSKADRSA-N -1 0 282.383 4.834 40 0 CJABRM C[C@H](c1ccc2ccccc2c1)c1ccccc1C(=O)[O-] ZINC000001722274 567842517 /nfs/dbraw/zinc/84/25/17/567842517.db2.gz VGPUVBCHZSXLPG-CYBMUJFWSA-N -1 0 276.335 4.690 40 0 CJABRM Cc1c(-c2ccccc2Cl)nc2ccccc2c1C(=O)[O-] ZINC000001724666 169750754 /nfs/dbraw/zinc/75/07/54/169750754.db2.gz WPVRTFXDVQVHLG-UHFFFAOYSA-N -1 0 297.741 4.562 40 0 CJABRM O=C([O-])C[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl ZINC000001730567 567842675 /nfs/dbraw/zinc/84/26/75/567842675.db2.gz LNBYKUDJKXMAMF-ZDUSSCGKSA-N -1 0 295.165 4.600 40 0 CJABRM CCCC[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000001734025 566952964 /nfs/dbraw/zinc/95/29/64/566952964.db2.gz MGZPEPHDIXDHFK-QGZVFWFLSA-N -1 0 268.356 4.712 40 0 CJABRM [O-]c1c(Cl)cc(Cl)cc1/C=C1\C=Nc2ccccc21 ZINC000001735913 567842960 /nfs/dbraw/zinc/84/29/60/567842960.db2.gz NQHUPKIMJCDOLJ-BJMVGYQFSA-N -1 0 290.149 4.956 40 0 CJABRM O=C([O-])C1(c2ccc(-c3ccccc3)cc2)CCCCC1 ZINC000001754429 567843188 /nfs/dbraw/zinc/84/31/88/567843188.db2.gz XKRMDHIWXFJZSU-UHFFFAOYSA-N -1 0 280.367 4.640 40 0 CJABRM CC(C)(c1ccc(O)c(Cl)c1)c1ccc(O)c(Cl)c1 ZINC000001769015 567843420 /nfs/dbraw/zinc/84/34/20/567843420.db2.gz XBQRPFBBTWXIFI-UHFFFAOYSA-N -1 0 297.181 4.731 40 0 in-vitro CJABRM O=C([O-])C[C@H](c1ccc(Cl)cc1)c1ccccc1Cl ZINC000002036151 567844130 /nfs/dbraw/zinc/84/41/30/567844130.db2.gz LNBYKUDJKXMAMF-CYBMUJFWSA-N -1 0 295.165 4.600 40 0 CJABRM C[C@H](c1ccccc1C(=O)[O-])c1cc(F)cc2ccccc21 ZINC000002037088 567844215 /nfs/dbraw/zinc/84/42/15/567844215.db2.gz IBWDFQLDPNJYEA-GFCCVEGCSA-N -1 0 294.325 4.829 40 0 CJABRM C[C@H](c1ccc2cccc(F)c2c1)c1ccccc1C(=O)[O-] ZINC000002037089 567844007 /nfs/dbraw/zinc/84/40/07/567844007.db2.gz OZYFBXUEIQRFRZ-GFCCVEGCSA-N -1 0 294.325 4.829 40 0 CJABRM CCCC[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000002042228 169770929 /nfs/dbraw/zinc/77/09/29/169770929.db2.gz MGZPEPHDIXDHFK-KRWDZBQOSA-N -1 0 268.356 4.712 40 0 CJABRM CC[C@@H](c1ccc2cc(F)ccc2c1)C(C)(C)C(=O)[O-] ZINC000002046301 169772381 /nfs/dbraw/zinc/77/23/81/169772381.db2.gz OWWYPRDPEKMCLV-HNNXBMFYSA-N -1 0 274.335 4.583 40 0 CJABRM CCCCCOc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000002569865 169810986 /nfs/dbraw/zinc/81/09/86/169810986.db2.gz RBJMVQVMVYPYED-UHFFFAOYSA-N -1 0 284.355 4.621 40 0 CJABRM CCCCCc1ccc(C2CCC(C(=O)[O-])CC2)cc1 ZINC000003156798 567932100 /nfs/dbraw/zinc/93/21/00/567932100.db2.gz PUFHZTAHFAVWOH-UHFFFAOYSA-N -1 0 274.404 4.778 40 0 CJABRM CCCCCC[C@H]1CC[C@@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000003812852 567853359 /nfs/dbraw/zinc/85/33/59/567853359.db2.gz NMAOJFAMEOVURT-GVDBMIGSSA-N -1 0 298.467 4.769 40 0 in-man CJABRM CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)[O-] ZINC000003870588 567182994 /nfs/dbraw/zinc/18/29/94/567182994.db2.gz HNICUWMFWZBIFP-WHLLTAFYSA-N -1 0 296.451 4.855 40 0 biogenic,in-vitro CJABRM CCCCC/C=C/C=C/[C@H](O)CCCCCCCC(=O)[O-] ZINC000003871295 574412120 /nfs/dbraw/zinc/41/21/20/574412120.db2.gz NPDSHTNEKLQQIJ-JZNRSSNOSA-N -1 0 296.451 4.855 40 0 endogenous,in-man CJABRM CCCSCCCCCCCCCCC(=O)[O-] ZINC000004429792 567857848 /nfs/dbraw/zinc/85/78/48/567857848.db2.gz DYEAUFGTJORQGJ-UHFFFAOYSA-N -1 0 260.443 4.725 40 0 CJABRM CCCCC/C=C\C=C\[C@H](O)CCCCCCCC(=O)[O-] ZINC000004655400 560199577 /nfs/dbraw/zinc/19/95/77/560199577.db2.gz NPDSHTNEKLQQIJ-WXUVIADPSA-N -1 0 296.451 4.855 40 0 in-vitro CJABRM C/C(=C\C(C)C)[C@@H]1CCC(C)=C1CC[C@@H](C)C(=O)[O-] ZINC000004783329 170016369 /nfs/dbraw/zinc/01/63/69/170016369.db2.gz GYVDMMDRZWANDS-VRCKCISPSA-N -1 0 264.409 4.816 40 0 CJABRM C/C(=C\C(C)C)[C@H]1CCC(C)=C1CC[C@@H](C)C(=O)[O-] ZINC000004783330 170016198 /nfs/dbraw/zinc/01/61/98/170016198.db2.gz GYVDMMDRZWANDS-VBEUMERESA-N -1 0 264.409 4.816 40 0 CJABRM O=C([O-])c1ccc(C(c2ccccc2)c2ccccc2)cc1 ZINC000004802802 170019220 /nfs/dbraw/zinc/01/92/20/170019220.db2.gz KTNIWSQXLLXJEH-UHFFFAOYSA-N -1 0 288.346 4.565 40 0 CJABRM C[C@@H](CC(=O)[O-])C1(C)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 ZINC000004972291 170047409 /nfs/dbraw/zinc/04/74/09/170047409.db2.gz GJUYKFARMGIZHZ-LXIDACFUSA-N -1 0 278.436 4.730 40 0 CJABRM C[C@H](CC(=O)[O-])C1(C)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 ZINC000004972292 170047120 /nfs/dbraw/zinc/04/71/20/170047120.db2.gz GJUYKFARMGIZHZ-RREILFKHSA-N -1 0 278.436 4.730 40 0 CJABRM C[C@@H](CC(=O)[O-])C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 ZINC000004972293 170047261 /nfs/dbraw/zinc/04/72/61/170047261.db2.gz GJUYKFARMGIZHZ-OTJKEOIZSA-N -1 0 278.436 4.730 40 0 CJABRM C[C@H](CC(=O)[O-])C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21 ZINC000004972294 170047138 /nfs/dbraw/zinc/04/71/38/170047138.db2.gz GJUYKFARMGIZHZ-SUJAAXHWSA-N -1 0 278.436 4.730 40 0 CJABRM O=C([O-])[C@@H]1c2ccccc2-c2c1cccc2-c1ccccc1 ZINC000005062784 170062593 /nfs/dbraw/zinc/06/25/93/170062593.db2.gz QQVOPIROBOUADF-LJQANCHMSA-N -1 0 286.330 4.551 40 0 CJABRM C[C@@H](c1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000005065205 170063167 /nfs/dbraw/zinc/06/31/67/170063167.db2.gz KGKIQZHHHMQHFO-KKXDTOCCSA-N -1 0 282.383 4.834 40 0 CJABRM C[C@H](c1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000005065206 170063230 /nfs/dbraw/zinc/06/32/30/170063230.db2.gz KGKIQZHHHMQHFO-BVGQSLNGSA-N -1 0 282.383 4.834 40 0 CJABRM C[C@H](c1ccc2ccccc2c1)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000005065207 170063136 /nfs/dbraw/zinc/06/31/36/170063136.db2.gz KGKIQZHHHMQHFO-XWIAVFTESA-N -1 0 282.383 4.834 40 0 CJABRM O=C([O-])CCCCCCCCCC[C@@H]1CCCCC1=O ZINC000005289889 170083653 /nfs/dbraw/zinc/08/36/53/170083653.db2.gz IJDGKYJLMUZTEW-OAHLLOKOSA-N -1 0 282.424 4.731 40 0 CJABRM O=C([O-])CCCCCCCCCC[C@H]1CCCCC1=O ZINC000005289895 170083751 /nfs/dbraw/zinc/08/37/51/170083751.db2.gz IJDGKYJLMUZTEW-HNNXBMFYSA-N -1 0 282.424 4.731 40 0 CJABRM CCCCCC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000005341498 170087828 /nfs/dbraw/zinc/08/78/28/170087828.db2.gz NMAOJFAMEOVURT-BBWFWOEESA-N -1 0 298.467 4.769 40 0 in-man CJABRM CCCCCOc1ccc(C(=O)[O-])cc1OCCCCC ZINC000005419177 170097217 /nfs/dbraw/zinc/09/72/17/170097217.db2.gz PDMYKAFCDWAAID-UHFFFAOYSA-N -1 0 294.391 4.523 40 0 CJABRM C=Cn1c(C(=O)[O-])cc(CCCCC)c1-c1ccccc1 ZINC000005419241 170097233 /nfs/dbraw/zinc/09/72/33/170097233.db2.gz BXHILCSYXSNRAZ-UHFFFAOYSA-N -1 0 283.371 4.687 40 0 CJABRM CCCC[C@](CCc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000005554066 170112791 /nfs/dbraw/zinc/11/27/91/170112791.db2.gz UJTIMNHOAZVPNL-HXUWFJFHSA-N -1 0 296.410 4.832 40 0 CJABRM O=C([O-])CCC[C@H]1CCCc2c3ccccc3ccc21 ZINC000005699752 170130545 /nfs/dbraw/zinc/13/05/45/170130545.db2.gz ZNJCQFALOSSXNH-CYBMUJFWSA-N -1 0 268.356 4.515 40 0 CJABRM CC(C)(C)c1ccc(OC(=S)[N-]c2ccccc2)cc1 ZINC000005714849 567859696 /nfs/dbraw/zinc/85/96/96/567859696.db2.gz ITICEEOOQXSXOI-UHFFFAOYSA-N -1 0 285.412 4.760 40 0 CJABRM CSc1ccc([N-]C(=S)SC(C)C)cc1Cl ZINC000005732975 170134770 /nfs/dbraw/zinc/13/47/70/170134770.db2.gz IBCJWGQNUMMXCO-UHFFFAOYSA-N -1 0 291.894 4.900 40 0 CJABRM O=C([O-])c1ccccc1C(c1ccccc1)c1ccccc1 ZINC000005734614 170135315 /nfs/dbraw/zinc/13/53/15/170135315.db2.gz WEGHDRZIDAWVKB-UHFFFAOYSA-N -1 0 288.346 4.565 40 0 CJABRM Cc1ccccc1C1=C(CC(=O)[O-])c2ccccc2C[C@H]1C ZINC000005742914 170135989 /nfs/dbraw/zinc/13/59/89/170135989.db2.gz KYYGXRDTRFSLBL-CQSZACIVSA-N -1 0 292.378 4.573 40 0 CJABRM C[C@@H](c1ccc2ccccc2c1)c1c(F)cccc1C(=O)[O-] ZINC000005763336 170138362 /nfs/dbraw/zinc/13/83/62/170138362.db2.gz MDWQJQYUCCMACV-LBPRGKRZSA-N -1 0 294.325 4.829 40 0 CJABRM C[C@@H](c1ccc2ccccc2c1)c1ccccc1C(=O)[O-] ZINC000005763337 170138485 /nfs/dbraw/zinc/13/84/85/170138485.db2.gz VGPUVBCHZSXLPG-ZDUSSCGKSA-N -1 0 276.335 4.690 40 0 CJABRM CC[C@H](C(=O)[O-])C1=C(c2ccccc2)CCc2ccccc21 ZINC000006001853 170167354 /nfs/dbraw/zinc/16/73/54/170167354.db2.gz CGDYNXMPFQQIFG-INIZCTEOSA-N -1 0 292.378 4.654 40 0 CJABRM O=C([O-])/C(=C\c1cccs1)c1ccc(Cl)cc1Cl ZINC000006222045 170183392 /nfs/dbraw/zinc/18/33/92/170183392.db2.gz JZIJRDJWVFHTHB-XFFZJAGNSA-N -1 0 299.178 4.680 40 0 CJABRM O=C([O-])/C(=C\c1cccs1)c1cccc2ccccc21 ZINC000006244055 170184853 /nfs/dbraw/zinc/18/48/53/170184853.db2.gz WBRZSOAKAYBNIC-WJDWOHSUSA-N -1 0 280.348 4.527 40 0 CJABRM C[C@H](C(=O)[O-])c1c2ccccc2ccc1-c1ccccc1 ZINC000006437348 170201556 /nfs/dbraw/zinc/20/15/56/170201556.db2.gz HLCIJCXLHQYCPA-ZDUSSCGKSA-N -1 0 276.335 4.695 40 0 CJABRM C[C@@H](c1ccccc1)c1ccc2ccccc2c1C(=O)[O-] ZINC000006437488 170201259 /nfs/dbraw/zinc/20/12/59/170201259.db2.gz JZNQNZOGNHODMG-ZDUSSCGKSA-N -1 0 276.335 4.690 40 0 CJABRM Cc1ccc([N-]C(=S)SCc2ccco2)cc1Cl ZINC000006488196 170205304 /nfs/dbraw/zinc/20/53/04/170205304.db2.gz FWOWEFDSLVJYGU-UHFFFAOYSA-N -1 0 297.832 4.872 40 0 CJABRM N#C/C(=C\c1ccc(C(=O)[O-])cc1)c1cccc2ccccc21 ZINC000006496566 567077219 /nfs/dbraw/zinc/07/72/19/567077219.db2.gz LLGHBRLNKZNMBF-SFQUDFHCSA-N -1 0 299.329 4.602 40 0 CJABRM Fc1ccc(CSC(=S)[N-]c2cccc(F)c2)cc1 ZINC000006511665 534471219 /nfs/dbraw/zinc/47/12/19/534471219.db2.gz FTADPTNWGQDBRB-UHFFFAOYSA-N -1 0 295.379 4.595 40 0 CJABRM O=C([O-])[C@H](CCc1cccc2ccccc21)c1ccccc1 ZINC000006575576 170214814 /nfs/dbraw/zinc/21/48/14/170214814.db2.gz PEWFWPHMEPDLMY-LJQANCHMSA-N -1 0 290.362 4.641 40 0 CJABRM O=C([O-])CCC[C@@H]1CCCc2c3ccccc3ccc21 ZINC000006576424 170214791 /nfs/dbraw/zinc/21/47/91/170214791.db2.gz ZNJCQFALOSSXNH-ZDUSSCGKSA-N -1 0 268.356 4.515 40 0 CJABRM CSc1ccccc1[N-]C(=S)Nc1ccc(C)cc1 ZINC000006966311 170259684 /nfs/dbraw/zinc/25/96/84/170259684.db2.gz WOOJKARBNHBWBL-UHFFFAOYSA-N -1 0 288.441 4.526 40 0 CJABRM CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000008860470 170357687 /nfs/dbraw/zinc/35/76/87/170357687.db2.gz HNBLUNXZQNJFRB-KYLWABQHSA-N -1 0 294.435 4.631 40 0 in-vitro CJABRM O=C([O-])c1ccccc1SCc1cccc2ccccc21 ZINC000013189318 567882424 /nfs/dbraw/zinc/88/24/24/567882424.db2.gz DNSZUEDZXIOKCH-UHFFFAOYSA-N -1 0 294.375 4.830 40 0 CJABRM CCCCC/C=C\C/C=C\[C@@H](O)CCCCCCC(=O)[O-] ZINC000014494508 567917362 /nfs/dbraw/zinc/91/73/62/567917362.db2.gz UKRXAPMQXXXXTD-VEPOBDBYSA-N -1 0 296.451 4.855 40 0 biogenic,in-vitro CJABRM CCCCC/C=C\C/C=C\[C@H](O)CCCCCCC(=O)[O-] ZINC000014494511 170636051 /nfs/dbraw/zinc/63/60/51/170636051.db2.gz UKRXAPMQXXXXTD-QMEIEYGNSA-N -1 0 296.451 4.855 40 0 biogenic,in-vitro CJABRM CCCCC/C=C/C=C\[C@@H](O)CCCCCCCC(=O)[O-] ZINC000014494518 570223932 /nfs/dbraw/zinc/22/39/32/570223932.db2.gz NPDSHTNEKLQQIJ-FGHHIYCJSA-N -1 0 296.451 4.855 40 0 CJABRM CCCCC/C=C/C=C\[C@H](O)CCCCCCCC(=O)[O-] ZINC000014494521 566962138 /nfs/dbraw/zinc/96/21/38/566962138.db2.gz NPDSHTNEKLQQIJ-IXXACFFZSA-N -1 0 296.451 4.855 40 0 CJABRM CCC[C@@H](O)C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000014494581 570395141 /nfs/dbraw/zinc/39/51/41/570395141.db2.gz MZQXAWAWDWCIKG-SPSBLGDNSA-N -1 0 296.451 4.855 40 0 endogenous,in-man CJABRM CC/C=C/C/C=C/C=C/[C@H](O)CCCCCCCC(=O)[O-] ZINC000014494695 570224002 /nfs/dbraw/zinc/22/40/02/570224002.db2.gz RIGGEAZDTKMXSI-YGRKIDCGSA-N -1 0 294.435 4.631 40 0 endogenous,in-man CJABRM O=C(Nc1ccc([S-])cc1)c1ccc(Cl)c(Cl)c1 ZINC000016428507 567872564 /nfs/dbraw/zinc/87/25/64/567872564.db2.gz FZGDQKROSKZZJO-UHFFFAOYSA-N -1 0 298.194 4.534 40 0 CJABRM O=C([O-])c1ccc(N(c2ccccc2)c2ccccc2)s1 ZINC000016488050 260099184 /nfs/dbraw/zinc/09/91/84/260099184.db2.gz OFOQIFCLMIYPFG-UHFFFAOYSA-N -1 0 295.363 4.916 40 0 CJABRM S=C([N-]c1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000016490074 566971571 /nfs/dbraw/zinc/97/15/71/566971571.db2.gz UKHKQZCKYSOHDH-SQWLQELKSA-N -1 0 289.444 4.759 40 0 CJABRM S=C([N-]c1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000016490084 566971002 /nfs/dbraw/zinc/97/10/02/566971002.db2.gz UKHKQZCKYSOHDH-IIAWOOMASA-N -1 0 289.444 4.759 40 0 CJABRM O=C(Nc1ccc([S-])cc1)Nc1cccc2ccccc21 ZINC000016544984 567872843 /nfs/dbraw/zinc/87/28/43/567872843.db2.gz QHIISLKUHRKPRC-UHFFFAOYSA-N -1 0 294.379 4.773 40 0 CJABRM O=C(Nc1ccccc1[S-])Nc1cccc2ccccc21 ZINC000016544997 567872944 /nfs/dbraw/zinc/87/29/44/567872944.db2.gz OYEXUPREXUDZOH-UHFFFAOYSA-N -1 0 294.379 4.773 40 0 CJABRM C[C@H](c1ccccc1C(=O)[O-])c1cccc2ccccc21 ZINC000017014751 570234988 /nfs/dbraw/zinc/23/49/88/570234988.db2.gz VQTAIWLYZOPAPU-ZDUSSCGKSA-N -1 0 276.335 4.690 40 0 CJABRM [O-]c1c(Cl)cc(Cl)cc1/C=C1/C=Nc2ccccc21 ZINC000017023372 567874658 /nfs/dbraw/zinc/87/46/58/567874658.db2.gz NQHUPKIMJCDOLJ-YHYXMXQVSA-N -1 0 290.149 4.956 40 0 CJABRM C[C@H](CCCCCCCCC(=O)[O-])c1ccccc1 ZINC000017299610 567875576 /nfs/dbraw/zinc/87/55/76/567875576.db2.gz BOJGHMZSMNYSRJ-OAHLLOKOSA-N -1 0 262.393 4.996 40 0 CJABRM C/C(=C/C(C)C)[C@@H]1CCC(C)=C1CC[C@@H](C)C(=O)[O-] ZINC000017300437 170732332 /nfs/dbraw/zinc/73/23/32/170732332.db2.gz GYVDMMDRZWANDS-RYIXIWMISA-N -1 0 264.409 4.816 40 0 CJABRM C/C(=C/C(C)C)[C@H]1CCC(C)=C1CC[C@@H](C)C(=O)[O-] ZINC000017300439 567875537 /nfs/dbraw/zinc/87/55/37/567875537.db2.gz GYVDMMDRZWANDS-JYESXXLSSA-N -1 0 264.409 4.816 40 0 CJABRM O=C([O-])c1ccccc1Sc1ccc(C(F)(F)F)cc1 ZINC000021984473 171345039 /nfs/dbraw/zinc/34/50/39/171345039.db2.gz CXYQQXOGXPPFGM-UHFFFAOYSA-N -1 0 298.285 4.555 40 0 CJABRM CC(C)=CCC/C(C)=C/[C@H](C(=O)[O-])C1CCCCC1 ZINC000022113125 171352820 /nfs/dbraw/zinc/35/28/20/171352820.db2.gz PWXFRHKMEYFEKX-GRNBYLDVSA-N -1 0 264.409 4.960 40 0 CJABRM CC(C)=CCC/C(C)=C/[C@@H](C(=O)[O-])C1CCCCC1 ZINC000022113129 171353047 /nfs/dbraw/zinc/35/30/47/171353047.db2.gz PWXFRHKMEYFEKX-WCRPCQDQSA-N -1 0 264.409 4.960 40 0 CJABRM O=C([O-])c1ccccc1Nc1ccccc1-c1ccccc1 ZINC000026897417 567950813 /nfs/dbraw/zinc/95/08/13/567950813.db2.gz YKXRPQKGOAZEFQ-UHFFFAOYSA-N -1 0 289.334 4.795 40 0 CJABRM CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)C(=O)[O-] ZINC000030730659 567884817 /nfs/dbraw/zinc/88/48/17/567884817.db2.gz JQXGCBKGIBTCHY-KITAFTRQSA-N -1 0 294.435 4.631 40 0 in-vitro CJABRM CCCCC/C=C/C=C/[C@@H](O)CCCCCCCC(=O)[O-] ZINC000031155577 574414009 /nfs/dbraw/zinc/41/40/09/574414009.db2.gz NPDSHTNEKLQQIJ-RUDINFOGSA-N -1 0 296.451 4.855 40 0 endogenous,in-man CJABRM CC/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-] ZINC000033822120 567887141 /nfs/dbraw/zinc/88/71/41/567887141.db2.gz KBGYPXOSNDMZRV-PDBXOOCHSA-N -1 0 250.382 4.880 40 0 biogenic,in-vitro CJABRM CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)C(=O)[O-] ZINC000033822277 567886847 /nfs/dbraw/zinc/88/68/47/567886847.db2.gz JQXGCBKGIBTCHY-FLOBNQETSA-N -1 0 294.435 4.631 40 0 CJABRM CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)[O-] ZINC000033954700 171827930 /nfs/dbraw/zinc/82/79/30/171827930.db2.gz RIGGEAZDTKMXSI-MEBVTJQTSA-N -1 0 294.435 4.631 40 0 in-vitro CJABRM CC(C)c1ccc(Sc2ccccc2C(=O)[O-])cc1 ZINC000034291296 567887130 /nfs/dbraw/zinc/88/71/30/567887130.db2.gz BRQKZKIYPNEMQZ-UHFFFAOYSA-N -1 0 272.369 4.659 40 0 CJABRM CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000034961834 566841215 /nfs/dbraw/zinc/84/12/15/566841215.db2.gz KLLGGGQNRTVBSU-FQSPHKRJSA-N -1 0 294.435 4.631 40 0 endogenous,in-man CJABRM C[C@H]1C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 ZINC000035050915 567888952 /nfs/dbraw/zinc/88/89/52/567888952.db2.gz AQMKARDJTJSPIX-BPSIQINWSA-N -1 0 276.420 4.650 40 0 CJABRM O=C([O-])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000036984576 570375189 /nfs/dbraw/zinc/37/51/89/570375189.db2.gz PPCCQEOXTLMORJ-UHFFFAOYSA-N -1 0 291.517 4.605 40 0 CJABRM C/C=C/c1cc(C)c(OCCCC(C)(C)C(=O)[O-])cc1C ZINC000038387413 570412235 /nfs/dbraw/zinc/41/22/35/570412235.db2.gz ZWBXHPOXWIJOJR-SOFGYWHQSA-N -1 0 290.403 4.606 40 0 CJABRM CCCC1(C(=O)[O-])CCC(C2CCCCC2)CC1 ZINC000039953673 174177786 /nfs/dbraw/zinc/17/77/86/174177786.db2.gz CRKWSJSVCKXPDD-UHFFFAOYSA-N -1 0 252.398 4.628 40 0 CJABRM Cc1ccc(-c2cc(C(=O)[O-])cc3sccc32)cc1 ZINC000040165570 174197500 /nfs/dbraw/zinc/19/75/00/174197500.db2.gz XKXAIZHASZLWRK-UHFFFAOYSA-N -1 0 268.337 4.575 40 0 CJABRM CCCCCCOc1c(Cl)cc(C(=O)[O-])cc1Cl ZINC000040541870 174322815 /nfs/dbraw/zinc/32/28/15/174322815.db2.gz BTTDTCKPODNQHS-UHFFFAOYSA-N -1 0 291.174 4.651 40 0 CJABRM CC(C)(C)c1ccc(Oc2cccc(/C=C/C(=O)[O-])c2)cc1 ZINC000044201201 175153900 /nfs/dbraw/zinc/15/39/00/175153900.db2.gz ZWRWZOMITNCDNF-KPKJPENVSA-N -1 0 296.366 4.874 40 0 CJABRM CCSc1ccccc1[N-]C(=S)Nc1ccccc1 ZINC000044903470 175274959 /nfs/dbraw/zinc/27/49/59/175274959.db2.gz AMIMOUSJBUREAI-UHFFFAOYSA-N -1 0 288.441 4.608 40 0 CJABRM Cc1cccc2sc([N-]c3nc4ccccc4s3)nc21 ZINC000057352453 566979950 /nfs/dbraw/zinc/97/99/50/566979950.db2.gz FZLUWXUNNZVFGB-UHFFFAOYSA-N -1 0 297.408 4.958 40 0 CJABRM Cc1ccc2nc([N-]c3nc4ccccc4s3)sc2c1 ZINC000057352454 566979074 /nfs/dbraw/zinc/97/90/74/566979074.db2.gz PCZGKTBQLCQZLB-UHFFFAOYSA-N -1 0 297.408 4.958 40 0 CJABRM Cc1ccc2nc([N-]c3nc4ccccc4s3)oc2c1C ZINC000057352502 566980002 /nfs/dbraw/zinc/98/00/02/566980002.db2.gz VASBQQZEKKYJIF-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1cc2nc([N-]c3nc4ccccc4s3)oc2cc1C ZINC000057352507 566980171 /nfs/dbraw/zinc/98/01/71/566980171.db2.gz CAZGBWHSUHBMOU-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM CCc1ccc2oc([N-]c3nc4ccccc4s3)nc2c1 ZINC000057352509 566980176 /nfs/dbraw/zinc/98/01/76/566980176.db2.gz CILLAQXMQISCSQ-UHFFFAOYSA-N -1 0 295.367 4.744 40 0 CJABRM Cc1cc2nc([N-]c3nc4ccccc4s3)oc2c(C)c1 ZINC000057352518 175593676 /nfs/dbraw/zinc/59/36/76/175593676.db2.gz MCUYNXRDQPFBSM-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1cc2sc([N-]c3nc4ccccc4o3)nc2c(C)c1 ZINC000057352526 175593901 /nfs/dbraw/zinc/59/39/01/175593901.db2.gz HIABSSVSIMJCTK-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc(C)c2sc([N-]c3nc4ccccc4o3)nc21 ZINC000057352530 566978725 /nfs/dbraw/zinc/97/87/25/566978725.db2.gz NEGZYSBGIPYJPQ-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1cccc2sc([N-]c3nc4cccc(C)c4o3)nc21 ZINC000057352847 566979703 /nfs/dbraw/zinc/97/97/03/566979703.db2.gz TUBGEFCFOHGTBL-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc2nc([N-]c3nc4c(cccc4C)s3)oc2c1 ZINC000057352848 566979818 /nfs/dbraw/zinc/97/98/18/566979818.db2.gz GICJKUAIFSAZMO-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc2oc([N-]c3nc4c(cccc4C)s3)nc2c1 ZINC000057352849 175594137 /nfs/dbraw/zinc/59/41/37/175594137.db2.gz NTHZJSKJZMCVCH-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc2nc([N-]c3nc4cccc(C)c4o3)sc2c1 ZINC000057352864 566978522 /nfs/dbraw/zinc/97/85/22/566978522.db2.gz ZXWBDNGSNHFCDJ-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc2nc([N-]c3nc4ccc(C)cc4s3)oc2c1 ZINC000057352865 175594148 /nfs/dbraw/zinc/59/41/48/175594148.db2.gz RVNCDHSDPCVMLE-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1ccc2oc([N-]c3nc4ccc(C)cc4s3)nc2c1 ZINC000057352866 566978904 /nfs/dbraw/zinc/97/89/04/566978904.db2.gz SZPSFBLTMGPSFD-UHFFFAOYSA-N -1 0 295.367 4.798 40 0 CJABRM Cc1cccc2nc([N-]c3nc4ccc(F)cc4s3)oc21 ZINC000057352969 566979611 /nfs/dbraw/zinc/97/96/11/566979611.db2.gz YKAXWBJWHFEYBQ-UHFFFAOYSA-N -1 0 299.330 4.629 40 0 CJABRM Cc1ccc2nc([N-]c3nc4ccc(F)cc4s3)oc2c1 ZINC000057352971 566978675 /nfs/dbraw/zinc/97/86/75/566978675.db2.gz 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