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([O-])c1ccc([O-])c(C(=O)/C=C/c2cscc2Cl)c1 ZINC000771861086 1023478330 /nfs/dbraw/zinc/47/83/30/1023478330.db2.gz UYDLOMYHBYQMEP-DUXPYHPUSA-N -2 0 308.742 3.701 20 30 DHEDRL C=CCC1(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC001190806572 1038386949 /nfs/dbraw/zinc/38/69/49/1038386949.db2.gz HSGNDJBRVBFYMI-UHFFFAOYSA-N -2 0 322.213 3.549 20 30 DHEDRL N#Cc1cc(C(=O)Nc2c(Cl)ccc([O-])c2Cl)ccc1[O-] ZINC001193504640 1035652885 /nfs/dbraw/zinc/65/28/85/1035652885.db2.gz FXONJBVWZZLIGX-UHFFFAOYSA-N -2 0 323.135 3.529 20 30 DHEDRL C=CCC1(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2[O-])CC1 ZINC001190806810 1038386802 /nfs/dbraw/zinc/38/68/02/1038386802.db2.gz TWKVDMCRNOEJJV-UHFFFAOYSA-N -2 0 322.213 3.549 20 30 DHEDRL CC(C)C[C@H](C/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC000736404210 600816465 /nfs/dbraw/zinc/81/64/65/600816465.db2.gz VECVDKBCPADVDB-OMEHRSSBSA-N -2 0 318.200 3.865 20 30 DHEDRL CC(N=Nc1ccc(C(=O)[O-])cc1F)[C@H](C)CCCCC(=O)[O-] ZINC000835008373 979244289 /nfs/dbraw/zinc/24/42/89/979244289.db2.gz IFJYKNDZRVAYHK-SNVBAGLBSA-N -2 0 324.352 3.593 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C/C(=O)c1cccc(C(=O)[O-])c1 ZINC000806559405 1025921374 /nfs/dbraw/zinc/92/13/74/1025921374.db2.gz ZLZVOTCDDNEUPN-VOTSOKGWSA-N -2 0 324.332 3.596 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C/C(=O)c1ccc([O-])c(F)c1 ZINC000794935714 1030387933 /nfs/dbraw/zinc/38/79/33/1030387933.db2.gz SOLGTGOXRNRMPG-HWKANZROSA-N -2 0 314.312 3.742 20 30 DHEDRL CC(C)C[C@@H](C/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC000736404209 600816520 /nfs/dbraw/zinc/81/65/20/600816520.db2.gz VECVDKBCPADVDB-MJRCGYGRSA-N -2 0 318.200 3.865 20 30 DHEDRL O=C([O-])c1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])o1 ZINC000833312778 601826770 /nfs/dbraw/zinc/82/67/70/601826770.db2.gz XPCXAUZBJVYBDQ-RMKNXTFCSA-N -2 0 308.289 3.733 20 30 DHEDRL CC(C)C[C@@H](C/N=C\c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC000736404207 600816528 /nfs/dbraw/zinc/81/65/28/600816528.db2.gz VECVDKBCPADVDB-CIPOKBDDSA-N -2 0 318.200 3.865 20 30 DHEDRL Cc1c(N=NC(C)[C@H](C)CCCCC(=O)[O-])cccc1C(=O)[O-] ZINC000844623384 979397663 /nfs/dbraw/zinc/39/76/63/979397663.db2.gz MOPURVBMELPVOM-LLVKDONJSA-N -2 0 320.389 3.762 20 30 DHEDRL N#Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2[O-])cc1[O-] ZINC000443125461 1014820814 /nfs/dbraw/zinc/82/08/14/1014820814.db2.gz FGQYLZMIXNTGGC-UHFFFAOYSA-N -2 0 323.135 3.529 20 30 DHEDRL CC(N=Nc1cccc(F)c1C(=O)[O-])[C@@H](C)CCCCC(=O)[O-] ZINC001589017191 985002010 /nfs/dbraw/zinc/00/20/10/985002010.db2.gz ATQYWLZYBYUBPZ-JTQLQIEISA-N -2 0 324.352 3.593 20 30 DHEDRL O=C([O-])c1cccc(/C=C\C(=O)c2ccc(F)cc2[O-])c1Cl ZINC000787170985 1023767734 /nfs/dbraw/zinc/76/77/34/1023767734.db2.gz FPHLPIXGKCPWCA-DAXSKMNVSA-N -2 0 320.703 3.779 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C/C=C\c2ccc(F)cc2)c([O-])c1 ZINC000806560686 1025924182 /nfs/dbraw/zinc/92/41/82/1025924182.db2.gz NVJVABRWVCXMPX-HSFFGMMNSA-N -2 0 312.296 3.682 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(Cl)s2)c1 ZINC000757473776 1031186289 /nfs/dbraw/zinc/18/62/89/1031186289.db2.gz OYVWKHAFDQTSPE-GORDUTHDSA-N -2 0 308.742 3.701 20 30 DHEDRL Cc1c(N=NC(C)[C@@H](C)CCCCC(=O)[O-])cccc1C(=O)[O-] ZINC000844623386 979397518 /nfs/dbraw/zinc/39/75/18/979397518.db2.gz MOPURVBMELPVOM-NSHDSACASA-N -2 0 320.389 3.762 20 30 DHEDRL CC(C)(CC/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001590671419 990384665 /nfs/dbraw/zinc/38/46/65/990384665.db2.gz ZZMDALIEEAKKJE-FRKPEAEDSA-N -2 0 304.173 3.619 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(C(F)F)cc2)c1 ZINC000794940938 1030423685 /nfs/dbraw/zinc/42/36/85/1030423685.db2.gz GJTVVIUHXNQKFP-XVNBXDOJSA-N -2 0 318.275 3.924 20 30 DHEDRL O=C([O-])C1(C/N=C/c2cc(Cl)cc(Cl)c2[O-])CCCC1 ZINC000833173707 601366151 /nfs/dbraw/zinc/36/61/51/601366151.db2.gz GGAFXOWOAQFSRP-REZTVBANSA-N -2 0 316.184 3.763 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(C(F)F)cc2)c([O-])c1 ZINC000806560469 1025922208 /nfs/dbraw/zinc/92/22/08/1025922208.db2.gz MFVOLXTUGTWGSR-FPYGCLRLSA-N -2 0 318.275 3.924 20 30 DHEDRL CC(CCCCCCC(=O)[O-])N=Nc1cccc(C(=O)[O-])c1 ZINC000814687631 1028154399 /nfs/dbraw/zinc/15/43/99/1028154399.db2.gz ODLJBHZUQNLMJI-UHFFFAOYSA-N -2 0 306.362 3.598 20 30 DHEDRL CCCCCCCCS(=O)(=O)[N-]c1ncc(Cl)cc1[O-] ZINC001187993002 1037774503 /nfs/dbraw/zinc/77/45/03/1037774503.db2.gz DFXLHGKPCQACQP-UHFFFAOYSA-N -2 0 320.842 3.543 20 30 DHEDRL O=C([O-])c1csc(/C=C/C(=O)c2cc(Cl)ccc2[O-])c1 ZINC000782206147 1014400603 /nfs/dbraw/zinc/40/06/03/1014400603.db2.gz HFRSKGNTWMEKFR-DUXPYHPUSA-N -2 0 308.742 3.701 20 30 DHEDRL O=C(/C=C\c1ccc([N+](=O)[O-])c([O-])c1)c1ccc([O-])c(Cl)c1 ZINC000588480245 1015955760 /nfs/dbraw/zinc/95/57/60/1015955760.db2.gz DLWVYXPPCBOZQF-DJWKRKHSSA-N -2 0 319.700 3.556 20 30 DHEDRL CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1sccc1[O-] ZINC000769762893 1023202103 /nfs/dbraw/zinc/20/21/03/1023202103.db2.gz LPKHVRLYQZNMMJ-UHFFFAOYSA-N -2 0 310.762 3.641 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2sccc2Cl)c([O-])c1 ZINC000806558668 1025921654 /nfs/dbraw/zinc/92/16/54/1025921654.db2.gz ITDUYHCGPDJGSK-ARJAWSKDSA-N -2 0 308.742 3.701 20 30 DHEDRL O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccc([O-])c(Cl)c1 ZINC000588480343 1015956449 /nfs/dbraw/zinc/95/64/49/1015956449.db2.gz MNALHCFVLWXRCJ-RJRFIUFISA-N -2 0 319.700 3.556 20 30 DHEDRL COc1cc(/C=C/C(=O)c2cc(F)ccc2[O-])cc(Cl)c1O ZINC000757467774 1031109827 /nfs/dbraw/zinc/10/98/27/1031109827.db2.gz LEORFIRWDFPJLI-DUXPYHPUSA-N -2 0 322.719 3.795 20 30 DHEDRL Cc1c(N=NC(C)CCCCCCC(=O)[O-])cccc1C(=O)[O-] ZINC000844622598 1031256736 /nfs/dbraw/zinc/25/67/36/1031256736.db2.gz GYFDXCZXDQREOA-UHFFFAOYSA-N -2 0 320.389 3.906 20 30 DHEDRL CC(C)c1csc(C(C#N)=C([O-])c2ccc(C(=O)[O-])s2)n1 ZINC000827139264 601194405 /nfs/dbraw/zinc/19/44/05/601194405.db2.gz IOHWGMNTURLDDJ-MRVPVSSYSA-N -2 0 320.395 3.516 20 30 DHEDRL CCCC[C@H](/N=C\c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001595634908 981895737 /nfs/dbraw/zinc/89/57/37/981895737.db2.gz YVIIUVAJTYGQOG-FQKZPNAISA-N -2 0 304.173 3.761 20 30 DHEDRL N#Cc1ccc(OCCNc2cc([S-])cc([S-])c2)cc1 ZINC001171484649 1032726607 /nfs/dbraw/zinc/72/66/07/1032726607.db2.gz UTMDAFWYEKUXCZ-UHFFFAOYSA-N -2 0 302.424 3.627 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2cccc3cnccc23)c1 ZINC000782890124 1021372613 /nfs/dbraw/zinc/37/26/13/1021372613.db2.gz SIJZWGCVFVDAEA-XQRVVYSFSA-N -2 0 319.316 3.535 20 30 DHEDRL O=C([O-])C1CCC(/N=C/c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000739560601 600033590 /nfs/dbraw/zinc/03/35/90/600033590.db2.gz RSRLURISOSTHEF-REZTVBANSA-N -2 0 316.184 3.761 20 30 DHEDRL CC(N=Nc1cccc(F)c1C(=O)[O-])[C@H](C)CCCCC(=O)[O-] ZINC001589017192 985001830 /nfs/dbraw/zinc/00/18/30/985001830.db2.gz ATQYWLZYBYUBPZ-SNVBAGLBSA-N -2 0 324.352 3.593 20 30 DHEDRL O=C(/C=C\c1cc([O-])ccc1[N+](=O)[O-])c1ccc([O-])c(Cl)c1 ZINC000588480304 1015956132 /nfs/dbraw/zinc/95/61/32/1015956132.db2.gz XKLTYPLTENOSGJ-KTAJNNJTSA-N -2 0 319.700 3.556 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2cscc2Cl)c1 ZINC000771861091 1023478076 /nfs/dbraw/zinc/47/80/76/1023478076.db2.gz UYDLOMYHBYQMEP-RQOWECAXSA-N -2 0 308.742 3.701 20 30 DHEDRL O=C([O-])c1cccc(/C=C/C(=O)c2cc(F)ccc2[O-])c1Cl ZINC000787172264 1023768669 /nfs/dbraw/zinc/76/86/69/1023768669.db2.gz UTVURNDNTXLALF-GQCTYLIASA-N -2 0 320.703 3.779 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1C=CC(=O)c1sccc1[O-] ZINC000794945080 1030431822 /nfs/dbraw/zinc/43/18/22/1030431822.db2.gz JTPHKAIJHZTFNY-ONEGZZNKSA-N -2 0 302.351 3.665 20 30 DHEDRL CC(C)(C#N)c1ccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC001176242080 1035231277 /nfs/dbraw/zinc/23/12/77/1035231277.db2.gz MUBHMSGFOVLOTG-UHFFFAOYSA-N -2 0 324.336 3.628 20 30 DHEDRL O=C([O-])c1occc1/C=C\C(=O)c1ccc2ccccc2c1[O-] ZINC000833094082 601825929 /nfs/dbraw/zinc/82/59/29/601825929.db2.gz DGYMIMQVBQJTEV-VURMDHGXSA-N -2 0 308.289 3.733 20 30 DHEDRL O=C(/C=C/c1cc([O-])ccc1[N+](=O)[O-])c1ccc([O-])c(Cl)c1 ZINC000119263103 1021788482 /nfs/dbraw/zinc/78/84/82/1021788482.db2.gz XKLTYPLTENOSGJ-ORCRQEGFSA-N -2 0 319.700 3.556 20 30 DHEDRL CC(N=Nc1ccc(C(=O)[O-])c(F)c1)[C@H](C)CCCCC(=O)[O-] ZINC000835008321 979244234 /nfs/dbraw/zinc/24/42/34/979244234.db2.gz FJRQFNVNCLILKC-SNVBAGLBSA-N -2 0 324.352 3.593 20 30 DHEDRL CC(N=Nc1cccc(C(=O)[O-])c1F)[C@@H](C)CCCCC(=O)[O-] ZINC001589017303 985003133 /nfs/dbraw/zinc/00/31/33/985003133.db2.gz HWYNCXMGSFOZFE-JTQLQIEISA-N -2 0 324.352 3.593 20 30 DHEDRL Cc1ccc(C(=O)/C=C/c2cccc(C(=O)[O-])c2Cl)c([O-])c1 ZINC000787171206 1023768276 /nfs/dbraw/zinc/76/82/76/1023768276.db2.gz JDPARCCFPCJIOX-SOFGYWHQSA-N -2 0 316.740 3.948 20 30 DHEDRL N=C(Nc1cc([S-])cc([S-])c1)c1ccc2ccccc2n1 ZINC001171048235 1030485388 /nfs/dbraw/zinc/48/53/88/1030485388.db2.gz LZPBXFYUNATALG-UHFFFAOYSA-N -2 0 311.435 3.849 20 30 DHEDRL O=C([O-])c1occc1/C=C/C(=O)c1ccc2ccccc2c1[O-] ZINC000833094081 601826074 /nfs/dbraw/zinc/82/60/74/601826074.db2.gz DGYMIMQVBQJTEV-SOFGYWHQSA-N -2 0 308.289 3.733 20 30 DHEDRL O=C([O-])c1ccc(/C=C\C(=O)c2ccc3ccccc3c2[O-])o1 ZINC000833312781 601826439 /nfs/dbraw/zinc/82/64/39/601826439.db2.gz XPCXAUZBJVYBDQ-TWGQIWQCSA-N -2 0 308.289 3.733 20 30 DHEDRL N#Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])c(O)c1 ZINC001148812160 1032445555 /nfs/dbraw/zinc/44/55/55/1032445555.db2.gz RDEYXSBQCWWPIZ-UHFFFAOYSA-N -2 0 323.135 3.529 20 30 DHEDRL O=C(/C=C/c1cc(F)c([O-])c(F)c1)c1ccc([O-])c(Cl)c1 ZINC000119263586 1021788862 /nfs/dbraw/zinc/78/88/62/1021788862.db2.gz SWHGRTJAMUDKIZ-HNQUOIGGSA-N -2 0 310.683 3.926 20 30 DHEDRL CC(CCCCCCC(=O)[O-])N=Nc1ccc(C(=O)[O-])cc1 ZINC000814680775 1028150683 /nfs/dbraw/zinc/15/06/83/1028150683.db2.gz HKVBLBRQCQRJSU-UHFFFAOYSA-N -2 0 306.362 3.598 20 30 DHEDRL O=C([O-])C1CCC(/N=C\c2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000739560600 600033521 /nfs/dbraw/zinc/03/35/21/600033521.db2.gz RSRLURISOSTHEF-IDUWFGFVSA-N -2 0 316.184 3.761 20 30 DHEDRL O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1ccc([O-])c(Cl)c1 ZINC000588480295 1015956372 /nfs/dbraw/zinc/95/63/72/1015956372.db2.gz SWHGRTJAMUDKIZ-IWQZZHSRSA-N -2 0 310.683 3.926 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(Cl)s2)c([O-])c1 ZINC000806558667 1025922153 /nfs/dbraw/zinc/92/21/53/1025922153.db2.gz IQWPEPBUZHZWQR-GORDUTHDSA-N -2 0 308.742 3.701 20 30 DHEDRL CCCCCCCCS(=O)(=O)[N-]c1cc(F)cc(F)c1[O-] ZINC001188018021 1037789539 /nfs/dbraw/zinc/78/95/39/1037789539.db2.gz PZCNTXQWMCHODL-UHFFFAOYSA-N -2 0 321.389 3.773 20 30 DHEDRL O=C([O-])c1cccc(/C=C\C(=O)c2ccc([O-])c(Cl)c2)c1 ZINC000774141552 978746973 /nfs/dbraw/zinc/74/69/73/978746973.db2.gz MAVHPKMKQQPHGP-XQRVVYSFSA-N -2 0 302.713 3.640 20 30 DHEDRL CCCC[C@@H](/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001595634912 981895884 /nfs/dbraw/zinc/89/58/84/981895884.db2.gz YVIIUVAJTYGQOG-PFJSLNBISA-N -2 0 304.173 3.761 20 30 DHEDRL CC(=NNc1ccc(C(=O)[O-])c(Cl)c1)c1sccc1[O-] ZINC001589016518 984995639 /nfs/dbraw/zinc/99/56/39/984995639.db2.gz UCFMADCNRSAIDF-UHFFFAOYSA-N -2 0 310.762 3.641 20 30 DHEDRL O=C([O-])c1cccc(/C=C\C(=O)c2ccccc2[O-])c1Cl ZINC000588559649 1017874720 /nfs/dbraw/zinc/87/47/20/1017874720.db2.gz VEQMANIYZBCELY-HJWRWDBZSA-N -2 0 302.713 3.640 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccc(Cl)s2)c([O-])c1 ZINC000806558666 1025920781 /nfs/dbraw/zinc/92/07/81/1025920781.db2.gz IQWPEPBUZHZWQR-DJWKRKHSSA-N -2 0 308.742 3.701 20 30 DHEDRL COc1cc(/C=C\C(=O)c2cc(F)ccc2[O-])cc(Cl)c1O ZINC000757467775 1031109102 /nfs/dbraw/zinc/10/91/02/1031109102.db2.gz LEORFIRWDFPJLI-RQOWECAXSA-N -2 0 322.719 3.795 20 30 DHEDRL O=C(/C=C\c1cc(F)c([O-])c(F)c1)c1cc(F)cc(F)c1[O-] ZINC000757472450 1031172496 /nfs/dbraw/zinc/17/24/96/1031172496.db2.gz HRDDHYHEOAZLGQ-UPHRSURJSA-N -2 0 312.218 3.550 20 30 DHEDRL CC(C)(C#N)c1cccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC001176242244 1035231618 /nfs/dbraw/zinc/23/16/18/1035231618.db2.gz RZBOPZLXSOWIDD-UHFFFAOYSA-N -2 0 324.336 3.628 20 30 DHEDRL CC(N=Nc1cccc(C(=O)[O-])c1F)[C@H](C)CCCCC(=O)[O-] ZINC001589017305 985002757 /nfs/dbraw/zinc/00/27/57/985002757.db2.gz HWYNCXMGSFOZFE-SNVBAGLBSA-N -2 0 324.352 3.593 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2cccc3cnccc23)c1 ZINC000782890123 1021372234 /nfs/dbraw/zinc/37/22/34/1021372234.db2.gz SIJZWGCVFVDAEA-GQCTYLIASA-N -2 0 319.316 3.535 20 30 DHEDRL COc1ccccc1/C=C/C=C\C(=O)c1ccc(C(=O)[O-])cc1[O-] ZINC000806558904 1025921402 /nfs/dbraw/zinc/92/14/02/1025921402.db2.gz OWZCJVTZZNHENA-XATRDHJGSA-N -2 0 324.332 3.551 20 30 DHEDRL CC(C)c1ccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c(C#N)c1 ZINC001176242078 1035231647 /nfs/dbraw/zinc/23/16/47/1035231647.db2.gz MQSPTNDEBUIMSZ-UHFFFAOYSA-N -2 0 324.336 3.822 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccsc2Cl)c1 ZINC000790222807 1024253454 /nfs/dbraw/zinc/25/34/54/1024253454.db2.gz WOUZWQWANNHBTG-HNQUOIGGSA-N -2 0 308.742 3.701 20 30 DHEDRL CC(CCCCCCC(=O)[O-])N=Nc1ccccc1C(=O)[O-] ZINC000814768644 1028198104 /nfs/dbraw/zinc/19/81/04/1028198104.db2.gz GWXRXZFCAWHXJW-UHFFFAOYSA-N -2 0 306.362 3.598 20 30 DHEDRL N#Cc1cccc(C(=O)Nc2c(Cl)ccc([O-])c2Cl)c1[O-] ZINC001193652283 1035695261 /nfs/dbraw/zinc/69/52/61/1035695261.db2.gz BRTVSBVNJJLCEE-UHFFFAOYSA-N -2 0 323.135 3.529 20 30 DHEDRL CC(N=Nc1ccc(C(=O)[O-])cc1F)[C@@H](C)CCCCC(=O)[O-] ZINC000835008371 979244479 /nfs/dbraw/zinc/24/44/79/979244479.db2.gz IFJYKNDZRVAYHK-JTQLQIEISA-N -2 0 324.352 3.593 20 30 DHEDRL CC(C)(CC/N=C\c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001590671418 990384475 /nfs/dbraw/zinc/38/44/75/990384475.db2.gz ZZMDALIEEAKKJE-APSNUPSMSA-N -2 0 304.173 3.619 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2cc3ccccc3o2)c1 ZINC000008048298 1022007580 /nfs/dbraw/zinc/00/75/80/1022007580.db2.gz VJFCNBUPCXFMCH-SOFGYWHQSA-N -2 0 308.289 3.733 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccsc2Cl)c1 ZINC000790222808 1024256522 /nfs/dbraw/zinc/25/65/22/1024256522.db2.gz WOUZWQWANNHBTG-IWQZZHSRSA-N -2 0 308.742 3.701 20 30 DHEDRL CSc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2[O-])cc1 ZINC000806559113 1025921430 /nfs/dbraw/zinc/92/14/30/1025921430.db2.gz VAUUAFVMCBQISZ-RUDMXATFSA-N -2 0 314.362 3.708 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccc(C(F)F)cc2)c1 ZINC000794940937 1030422536 /nfs/dbraw/zinc/42/25/36/1030422536.db2.gz GJTVVIUHXNQKFP-CLTKARDFSA-N -2 0 318.275 3.924 20 30 DHEDRL CSc1ccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2[O-])cc1 ZINC000757471968 1031146739 /nfs/dbraw/zinc/14/67/39/1031146739.db2.gz GLIHLKQWAMTZGN-YWEYNIOJSA-N -2 0 314.362 3.708 20 30 DHEDRL CC(C)c1csc(C(C#N)=C([O-])c2ccc(C(=O)[O-])s2)n1 ZINC000827139265 601194412 /nfs/dbraw/zinc/19/44/12/601194412.db2.gz IOHWGMNTURLDDJ-QMMMGPOBSA-N -2 0 320.395 3.516 20 30 DHEDRL O=C([O-])c1cccc(/C=C/C(=O)c2ccc(F)cc2[O-])c1Cl ZINC000787170986 1023768109 /nfs/dbraw/zinc/76/81/09/1023768109.db2.gz FPHLPIXGKCPWCA-QPJJXVBHSA-N -2 0 320.703 3.779 20 30 DHEDRL Cc1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2Cl)c([O-])c1 ZINC000787171207 1023768643 /nfs/dbraw/zinc/76/86/43/1023768643.db2.gz JDPARCCFPCJIOX-VURMDHGXSA-N -2 0 316.740 3.948 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C\c2ccc(C(F)F)cc2)c([O-])c1 ZINC000806560468 1025920876 /nfs/dbraw/zinc/92/08/76/1025920876.db2.gz MFVOLXTUGTWGSR-BAQGIRSFSA-N -2 0 318.275 3.924 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C\C(=O)c1ccc([O-])c(F)c1 ZINC000794935716 1030387110 /nfs/dbraw/zinc/38/71/10/1030387110.db2.gz SOLGTGOXRNRMPG-HYXAFXHYSA-N -2 0 314.312 3.742 20 30 DHEDRL N#Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])ccc1O ZINC001148811845 1032445634 /nfs/dbraw/zinc/44/56/34/1032445634.db2.gz OMVUMBVTWHDKTL-UHFFFAOYSA-N -2 0 323.135 3.529 20 30 DHEDRL O=C([O-])c1csc(/C=C\C(=O)c2cc(Cl)ccc2[O-])c1 ZINC000782206148 1014400886 /nfs/dbraw/zinc/40/08/86/1014400886.db2.gz HFRSKGNTWMEKFR-RQOWECAXSA-N -2 0 308.742 3.701 20 30 DHEDRL O=C([O-])c1cccc(/C=C/C(=O)c2ccc([O-])c(Cl)c2)c1 ZINC000774141546 978747056 /nfs/dbraw/zinc/74/70/56/978747056.db2.gz MAVHPKMKQQPHGP-GQCTYLIASA-N -2 0 302.713 3.640 20 30 DHEDRL O=C([O-])c1ccc(/C=C\C(=O)c2ccc([O-])c(Cl)c2)cc1 ZINC000588480312 974965013 /nfs/dbraw/zinc/96/50/13/974965013.db2.gz ZYHKOLYZQUTIPI-CLTKARDFSA-N -2 0 302.713 3.640 20 30 DHEDRL O=C(/C=C/c1ccc([O-])c(Cl)c1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000136515070 1025452950 /nfs/dbraw/zinc/45/29/50/1025452950.db2.gz ZGMXXLQZMWDITG-DAFODLJHSA-N -2 0 319.700 3.556 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C/C=C/c2ccc(F)cc2)c([O-])c1 ZINC000806560687 1025923499 /nfs/dbraw/zinc/92/34/99/1025923499.db2.gz NVJVABRWVCXMPX-ZPUQHVIOSA-N -2 0 312.296 3.682 20 30 DHEDRL C=CCC1(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2[O-])CC1 ZINC001190813268 1038399015 /nfs/dbraw/zinc/39/90/15/1038399015.db2.gz DEEGMQGNYLATMA-UHFFFAOYSA-N -2 0 322.213 3.549 20 30 DHEDRL O=C([O-])c1cccc(/C=C\C(=O)c2ccc([O-])c(F)c2)c1Cl ZINC000588559487 1017869220 /nfs/dbraw/zinc/86/92/20/1017869220.db2.gz QHKGULRLBDLPNB-XQRVVYSFSA-N -2 0 320.703 3.779 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2cc3ccccc3o2)c1 ZINC000111939779 1022409151 /nfs/dbraw/zinc/40/91/51/1022409151.db2.gz VJFCNBUPCXFMCH-VURMDHGXSA-N -2 0 308.289 3.733 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2cncc3ccccc23)c1 ZINC000772800515 1024688873 /nfs/dbraw/zinc/68/88/73/1024688873.db2.gz GUTHFOJVNMSPEM-SOFGYWHQSA-N -2 0 319.316 3.535 20 30 DHEDRL O=C([O-])c1ccc(C(=O)/C=C/c2sccc2Cl)c([O-])c1 ZINC000806558669 1025922352 /nfs/dbraw/zinc/92/23/52/1025922352.db2.gz ITDUYHCGPDJGSK-ONEGZZNKSA-N -2 0 308.742 3.701 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1C=CC(=O)c1sccc1[O-] ZINC000794945065 1030430840 /nfs/dbraw/zinc/43/08/40/1030430840.db2.gz JTPHKAIJHZTFNY-ARJAWSKDSA-N -2 0 302.351 3.665 20 30 DHEDRL CC(N=Nc1ccc(C(=O)[O-])c(F)c1)[C@@H](C)CCCCC(=O)[O-] ZINC000835008320 979244470 /nfs/dbraw/zinc/24/44/70/979244470.db2.gz FJRQFNVNCLILKC-JTQLQIEISA-N -2 0 324.352 3.593 20 30 DHEDRL O=C([O-])c1cccc(/C=C\C(=O)c2cc(F)ccc2[O-])c1Cl ZINC000787172265 1023768335 /nfs/dbraw/zinc/76/83/35/1023768335.db2.gz UTVURNDNTXLALF-XQRVVYSFSA-N -2 0 320.703 3.779 20 30 DHEDRL CCCC[C@H](/N=C/c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001595634909 981895968 /nfs/dbraw/zinc/89/59/68/981895968.db2.gz YVIIUVAJTYGQOG-JRUYLCMPSA-N -2 0 304.173 3.761 20 30 DHEDRL CCCC[C@@H](/N=C\c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001595634907 981895979 /nfs/dbraw/zinc/89/59/79/981895979.db2.gz YVIIUVAJTYGQOG-CRZGJZTJSA-N -2 0 304.173 3.761 20 30 DHEDRL O=C([O-])c1ccc(C=CC(=O)c2sccc2[O-])c(Cl)c1 ZINC000773147898 1032577801 /nfs/dbraw/zinc/57/78/01/1032577801.db2.gz CTFAAUMBXPJQIL-ONEGZZNKSA-N -2 0 308.742 3.701 20 30 DHEDRL COc1ccccc1/C=C/C=C/C(=O)c1ccc(C(=O)[O-])cc1[O-] ZINC000806558903 1025921584 /nfs/dbraw/zinc/92/15/84/1025921584.db2.gz OWZCJVTZZNHENA-JHMJBTLWSA-N -2 0 324.332 3.551 20 30 DHEDRL O=C([O-])c1ccc(C/N=C/c2cc(Cl)cc(Cl)c2[O-])o1 ZINC000740125991 600466768 /nfs/dbraw/zinc/46/67/68/600466768.db2.gz YFSNTPAODWQONK-FZSIALSZSA-N -2 0 314.124 3.609 20 30 DHEDRL O=C([O-])c1ccc(C=CC(=O)c2sccc2[O-])c(Cl)c1 ZINC000773147897 1032576787 /nfs/dbraw/zinc/57/67/87/1032576787.db2.gz CTFAAUMBXPJQIL-ARJAWSKDSA-N -2 0 308.742 3.701 20 30 DHEDRL O=C([O-])c1cccc(C=CC(=O)c2sccc2[O-])c1Cl ZINC000588598771 1019286208 /nfs/dbraw/zinc/28/62/08/1019286208.db2.gz AQXSJFFHYGEMIL-PLNGDYQASA-N -2 0 308.742 3.701 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2cncc3ccccc23)c1 ZINC000772800518 1024689081 /nfs/dbraw/zinc/68/90/81/1024689081.db2.gz GUTHFOJVNMSPEM-VURMDHGXSA-N -2 0 319.316 3.535 20 30 DHEDRL CSc1ccc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2[O-])cc1 ZINC000806559114 1025921511 /nfs/dbraw/zinc/92/15/11/1025921511.db2.gz VAUUAFVMCBQISZ-WTKPLQERSA-N -2 0 314.362 3.708 20 30 DHEDRL Cc1cc(C)c(C(=O)[O-])cc1/C=C\C(=O)c1cccc(C(=O)[O-])c1 ZINC000806559402 1025921604 /nfs/dbraw/zinc/92/16/04/1025921604.db2.gz ZLZVOTCDDNEUPN-SREVYHEPSA-N -2 0 324.332 3.596 20 30 DHEDRL O=C([O-])c1ccc([O-])c(C(=O)/C=C\c2ccc(Cl)s2)c1 ZINC000757473775 1031182730 /nfs/dbraw/zinc/18/27/30/1031182730.db2.gz OYVWKHAFDQTSPE-DJWKRKHSSA-N -2 0 308.742 3.701 20 30 DHEDRL