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-])c1cccc(Sc2ccccc2)c1 ZINC000000336997 188158148 /nfs/dbraw/zinc/15/81/48/188158148.db2.gz WMPJADCISOEVQV-UHFFFAOYSA-N -1 0 230.288 3.536 40 0 BHABRM O=C([O-])CCc1ccc(C2CCCCC2)cc1 ZINC000000395696 383864788 /nfs/dbraw/zinc/86/47/88/383864788.db2.gz WMCTXGJLEUYYFN-UHFFFAOYSA-N -1 0 232.323 3.752 40 0 BHABRM O=C([O-])c1ccc(CCCc2ccccc2)cc1 ZINC000000409793 182565361 /nfs/dbraw/zinc/56/53/61/182565361.db2.gz LUCNGOVVTMVUGW-UHFFFAOYSA-N -1 0 240.302 3.560 40 0 BHABRM CSC(=S)c1ccc(O)c2ccccc12 ZINC000001565958 383906085 /nfs/dbraw/zinc/90/60/85/383906085.db2.gz TZGNQUXJSKFTJU-UHFFFAOYSA-N -1 0 234.345 3.584 40 0 BHABRM C/C=C/Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000001577729 342704017 /nfs/dbraw/zinc/70/40/17/342704017.db2.gz ZDAADUSMCDCYMY-NSCUHMNNSA-N -1 0 217.095 3.818 40 0 BHABRM O=C([O-])c1cccc(/C=C/c2ccccc2)c1 ZINC000001577774 182575017 /nfs/dbraw/zinc/57/50/17/182575017.db2.gz RHKYEHRKNBWIDK-MDZDMXLPSA-N -1 0 224.259 3.555 40 0 BHABRM C[C@@H](C(=O)[O-])[C@@H](C)Cc1cccc2ccccc21 ZINC000001593351 342704788 /nfs/dbraw/zinc/70/47/88/342704788.db2.gz SXQKCLKFUWZOPM-NWDGAFQWSA-N -1 0 242.318 3.739 40 0 BHABRM C[C@H](Cc1cccc2ccccc21)[C@@H](C)C(=O)[O-] ZINC000001593352 176723917 /nfs/dbraw/zinc/72/39/17/176723917.db2.gz SXQKCLKFUWZOPM-VXGBXAGGSA-N -1 0 242.318 3.739 40 0 BHABRM C[C@@H](Cc1cccc2ccccc21)[C@H](C)C(=O)[O-] ZINC000001593353 342704707 /nfs/dbraw/zinc/70/47/07/342704707.db2.gz SXQKCLKFUWZOPM-RYUDHWBXSA-N -1 0 242.318 3.739 40 0 BHABRM C[C@H](Cc1cccc2ccccc21)[C@H](C)C(=O)[O-] ZINC000001593354 342704871 /nfs/dbraw/zinc/70/48/71/342704871.db2.gz SXQKCLKFUWZOPM-NEPJUHHUSA-N -1 0 242.318 3.739 40 0 BHABRM O=C([O-])CCCCc1ccc2ccccc2c1 ZINC000001594167 383910212 /nfs/dbraw/zinc/91/02/12/383910212.db2.gz JAXNZEPNAKECTB-UHFFFAOYSA-N -1 0 228.291 3.637 40 0 BHABRM C[C@@H](CC(=O)[O-])c1ccc(C(C)(C)C)cc1 ZINC000001596959 346450936 /nfs/dbraw/zinc/45/09/36/346450936.db2.gz QHKVITXUYYFTOY-JTQLQIEISA-N -1 0 220.312 3.562 40 0 BHABRM Cc1ccc2c(c1)C(C(=O)[O-])c1cc(C)ccc1-2 ZINC000001600001 342705140 /nfs/dbraw/zinc/70/51/40/342705140.db2.gz BJZXQAPTSUYLDF-UHFFFAOYSA-N -1 0 238.286 3.500 40 0 BHABRM CSCCCCCCCCCCC(=O)[O-] ZINC000001600676 383911828 /nfs/dbraw/zinc/91/18/28/383911828.db2.gz AWOGYVKODMFDOG-UHFFFAOYSA-N -1 0 232.389 3.945 40 0 BHABRM CC[C@H](C(=O)[O-])C1=CCCc2c(C)ccc(C)c21 ZINC000001600742 171234800 /nfs/dbraw/zinc/23/48/00/171234800.db2.gz KFHXJOCRVDNFBP-LBPRGKRZSA-N -1 0 244.334 3.744 40 0 BHABRM CC(C)=CCC[C@H](C)CC[C@H](F)C(=O)[O-] ZINC000001604171 322810476 /nfs/dbraw/zinc/81/04/76/322810476.db2.gz LMQZDCNOIAXORZ-QWRGUYRKSA-N -1 0 216.296 3.572 40 0 BHABRM CC(C)=CCC[C@@H](C)CC[C@H](F)C(=O)[O-] ZINC000001604172 322810477 /nfs/dbraw/zinc/81/04/77/322810477.db2.gz LMQZDCNOIAXORZ-MNOVXSKESA-N -1 0 216.296 3.572 40 0 BHABRM CC(C)=CCC[C@H](C)CC[C@@H](F)C(=O)[O-] ZINC000001604173 383911840 /nfs/dbraw/zinc/91/18/40/383911840.db2.gz LMQZDCNOIAXORZ-WDEREUQCSA-N -1 0 216.296 3.572 40 0 BHABRM CC(C)=CCC[C@@H](C)CC[C@@H](F)C(=O)[O-] ZINC000001604174 188274162 /nfs/dbraw/zinc/27/41/62/188274162.db2.gz LMQZDCNOIAXORZ-GHMZBOCLSA-N -1 0 216.296 3.572 40 0 BHABRM O=C([O-])c1cccc2c1Cc1cc(Cl)ccc1-2 ZINC000001609896 342705736 /nfs/dbraw/zinc/70/57/36/342705736.db2.gz WPZAKZHZWYRFLD-UHFFFAOYSA-N -1 0 244.677 3.609 40 0 BHABRM Cc1cc(Cl)cc2sc(=S)[n-]c21 ZINC000001628463 178064929 /nfs/dbraw/zinc/06/49/29/178064929.db2.gz HRIUCIMVVPGVKM-UHFFFAOYSA-N -1 0 215.730 3.547 40 0 BHABRM O=C([O-])CCCSc1ccc2ccccc2c1 ZINC000001641125 182441764 /nfs/dbraw/zinc/44/17/64/182441764.db2.gz USLILDKIEMDZFX-UHFFFAOYSA-N -1 0 246.331 3.797 40 0 BHABRM COCCCCCCCCCCCC(=O)[O-] ZINC000001641919 174176339 /nfs/dbraw/zinc/17/63/39/174176339.db2.gz OGLQEYICTWWJQB-UHFFFAOYSA-N -1 0 230.348 3.618 40 0 BHABRM O=C([O-])C(c1ccccc1)=C1CCCCCC1 ZINC000001646352 383915045 /nfs/dbraw/zinc/91/50/45/383915045.db2.gz URANACQTTAQLQH-UHFFFAOYSA-N -1 0 230.307 3.879 40 0 BHABRM O=C([O-])c1c(Cl)cccc1Nc1ccccc1 ZINC000001661343 342707372 /nfs/dbraw/zinc/70/73/72/342707372.db2.gz MEDRWZCKMUMLNE-UHFFFAOYSA-N -1 0 247.681 3.782 40 0 BHABRM CCCCC(=O)c1ccc2ccccc2c1O ZINC000001667323 342707586 /nfs/dbraw/zinc/70/75/86/342707586.db2.gz HKLPRZFNZLIRFI-UHFFFAOYSA-N -1 0 228.291 3.918 40 0 BHABRM CC(C)CC(=O)c1ccc2ccccc2c1O ZINC000001667324 342707448 /nfs/dbraw/zinc/70/74/48/342707448.db2.gz JEGOPFNRMIIDEG-UHFFFAOYSA-N -1 0 228.291 3.774 40 0 BHABRM O=C([O-])c1ccccc1Oc1cccc(Cl)c1 ZINC000001672132 182582376 /nfs/dbraw/zinc/58/23/76/182582376.db2.gz NQOFGDFOEKXOBQ-UHFFFAOYSA-N -1 0 248.665 3.831 40 0 BHABRM C/C=C/Cc1cc(Cl)cc(Cl)c1[O-] ZINC000001675720 342708212 /nfs/dbraw/zinc/70/82/12/342708212.db2.gz KJEMPNIRZOKIEU-NSCUHMNNSA-N -1 0 217.095 3.818 40 0 BHABRM Cc1cc(C)cc(Oc2ccccc2C(=O)[O-])c1 ZINC000001679386 342708511 /nfs/dbraw/zinc/70/85/11/342708511.db2.gz BYWBJGZDHWSVPO-UHFFFAOYSA-N -1 0 242.274 3.794 40 0 BHABRM CCCCCc1ccc2cc(C(=O)[O-])[nH]c2c1 ZINC000001682776 168749060 /nfs/dbraw/zinc/74/90/60/168749060.db2.gz PJFXZUIDBUPTHM-UHFFFAOYSA-N -1 0 231.295 3.599 40 0 BHABRM [O-]c1c(Cl)c(Cl)c2ncccc2c1Cl ZINC000001683313 342709109 /nfs/dbraw/zinc/70/91/09/342709109.db2.gz NAFWQMIYDYUBIX-UHFFFAOYSA-N -1 0 248.496 3.901 40 0 BHABRM CCSC(=S)[N-]c1ccc(Cl)cc1 ZINC000001688742 342709169 /nfs/dbraw/zinc/70/91/69/342709169.db2.gz UAFPVNYQHGIWIN-UHFFFAOYSA-N -1 0 231.773 3.790 40 0 BHABRM Cc1ccccc1Nc1c(C)cccc1C(=O)[O-] ZINC000001690898 179308041 /nfs/dbraw/zinc/30/80/41/179308041.db2.gz LMFOGMIVOFZIDE-UHFFFAOYSA-N -1 0 241.290 3.745 40 0 BHABRM O=C([O-])c1cccc2c1-c1ccc(Cl)cc1C2 ZINC000001694588 182579875 /nfs/dbraw/zinc/57/98/75/182579875.db2.gz KLYWKFQXUGRONV-UHFFFAOYSA-N -1 0 244.677 3.609 40 0 BHABRM O=C([O-])C1CCC(CC2CCCCC2)CC1 ZINC000001697709 256510681 /nfs/dbraw/zinc/51/06/81/256510681.db2.gz YARQMPDXVPZULU-UHFFFAOYSA-N -1 0 224.344 3.848 40 0 BHABRM O=C([O-])C1CCC(C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000001697729 188100455 /nfs/dbraw/zinc/10/04/55/188100455.db2.gz BOERDCNAXHREAR-IYIPPKHMSA-N -1 0 236.355 3.704 40 0 BHABRM O=C([O-])c1cc2ccccc2c(-c2ccccc2)n1 ZINC000001706097 182560450 /nfs/dbraw/zinc/56/04/50/182560450.db2.gz PZXFZSUYCIHENQ-UHFFFAOYSA-N -1 0 249.269 3.600 40 0 BHABRM CC1=C(C)C[C@H](c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000001710065 168087337 /nfs/dbraw/zinc/08/73/37/168087337.db2.gz VPPYFQVSGIQPFI-ZIAGYGMSSA-N -1 0 230.307 3.601 40 0 BHABRM CC1=C(C)C[C@@H](c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000001710066 168086594 /nfs/dbraw/zinc/08/65/94/168086594.db2.gz VPPYFQVSGIQPFI-UONOGXRCSA-N -1 0 230.307 3.601 40 0 BHABRM CC1=C(C)C[C@H](c2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000001710067 168087197 /nfs/dbraw/zinc/08/71/97/168087197.db2.gz VPPYFQVSGIQPFI-KGLIPLIRSA-N -1 0 230.307 3.601 40 0 BHABRM CC1=C(C)C[C@H](C(=O)[O-])[C@H](c2ccccc2)C1 ZINC000001710068 168087236 /nfs/dbraw/zinc/08/72/36/168087236.db2.gz VPPYFQVSGIQPFI-KBPBESRZSA-N -1 0 230.307 3.601 40 0 BHABRM O=C([O-])c1cc(C2CCCC2)nc2ccccc21 ZINC000001712157 182553727 /nfs/dbraw/zinc/55/37/27/182553727.db2.gz TXQMIIRQGZRBPZ-UHFFFAOYSA-N -1 0 241.290 3.591 40 0 BHABRM C[C@H]1CCC/C(=C(\C(=O)[O-])c2ccccc2)C1 ZINC000001733991 177069388 /nfs/dbraw/zinc/06/93/88/177069388.db2.gz ZYPVTFBEDVKXEF-JKJHPVACSA-N -1 0 230.307 3.735 40 0 BHABRM C[C@H]1CCC/C(=C(/C(=O)[O-])c2ccccc2)C1 ZINC000001733992 177069277 /nfs/dbraw/zinc/06/92/77/177069277.db2.gz ZYPVTFBEDVKXEF-IVPXEPLCSA-N -1 0 230.307 3.735 40 0 BHABRM C[C@@H]1CCC/C(=C(\C(=O)[O-])c2ccccc2)C1 ZINC000001733993 176060997 /nfs/dbraw/zinc/06/09/97/176060997.db2.gz ZYPVTFBEDVKXEF-CLMBFONXSA-N -1 0 230.307 3.735 40 0 BHABRM C[C@@H]1CCC/C(=C(/C(=O)[O-])c2ccccc2)C1 ZINC000001733994 176061506 /nfs/dbraw/zinc/06/15/06/176061506.db2.gz ZYPVTFBEDVKXEF-LYZGCBJASA-N -1 0 230.307 3.735 40 0 BHABRM CC(=O)c1c(C)c(Cl)c(C)c(Cl)c1[O-] ZINC000001748878 383933426 /nfs/dbraw/zinc/93/34/26/383933426.db2.gz XTBAXEVPGPWWJN-UHFFFAOYSA-N -1 0 233.094 3.518 40 0 BHABRM CC(C)CCCCCCCCC(=O)[O-] ZINC000001841074 358145193 /nfs/dbraw/zinc/14/51/93/358145193.db2.gz QJRRBVNPIKYRQJ-UHFFFAOYSA-N -1 0 200.322 3.848 40 0 in-vitro BHABRM O=C([O-])c1c2ccccc2ncc1-c1ccccc1 ZINC000001869564 534541192 /nfs/dbraw/zinc/54/11/92/534541192.db2.gz CGLYUMRYFOEGNE-UHFFFAOYSA-N -1 0 249.269 3.600 40 0 BHABRM O=C([O-])[C@@H](/C=C/c1ccccc1)c1ccccc1 ZINC000001872803 342713221 /nfs/dbraw/zinc/71/32/21/342713221.db2.gz XDCWKTVDGLXVME-RUMSDORHSA-N -1 0 238.286 3.568 40 0 in-vitro BHABRM CC(C)(C)Sc1ccccc1/C=C/C(=O)[O-] ZINC000002504978 353405948 /nfs/dbraw/zinc/40/59/48/353405948.db2.gz NPSLXATWHNFMDS-CMDGGOBGSA-N -1 0 236.336 3.675 40 0 BHABRM O=C([O-])c1ccccc1-c1ccc2[nH]ccc2c1 ZINC000002513026 371567207 /nfs/dbraw/zinc/56/72/07/371567207.db2.gz PKGXRKSYWVXMKT-UHFFFAOYSA-N -1 0 237.258 3.533 40 0 BHABRM CCCCCOP(=O)([O-])OCCCCC ZINC000002522710 342722519 /nfs/dbraw/zinc/72/25/19/342722519.db2.gz WJZUIWBZDGBLKK-UHFFFAOYSA-N -1 0 238.264 3.500 40 0 BHABRM O=C([O-])Cc1c(Cl)cccc1-c1ccccc1 ZINC000002525416 383971652 /nfs/dbraw/zinc/97/16/52/383971652.db2.gz TXXUSBAHJFHVKD-UHFFFAOYSA-N -1 0 246.693 3.634 40 0 BHABRM CSc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000002528972 370469236 /nfs/dbraw/zinc/46/92/36/370469236.db2.gz BXTOMBLVPMYFNH-UHFFFAOYSA-N -1 0 244.315 3.774 40 0 BHABRM Cc1ccc(-c2ccccc2C(=O)[O-])cc1C ZINC000002529002 178326946 /nfs/dbraw/zinc/32/69/46/178326946.db2.gz QPPQJMQIRMMOPR-UHFFFAOYSA-N -1 0 226.275 3.669 40 0 BHABRM CC[C@@H](C)CCCCCCCC(=O)[O-] ZINC000002564578 170694308 /nfs/dbraw/zinc/69/43/08/170694308.db2.gz QZCDMZMKQOGSQO-LLVKDONJSA-N -1 0 200.322 3.848 40 0 BHABRM Fc1ccc(Oc2ccc([S-])cc2)cc1 ZINC000002599150 353476096 /nfs/dbraw/zinc/47/60/96/353476096.db2.gz QAMMMKJJVLYVAR-UHFFFAOYSA-N -1 0 220.268 3.907 40 0 BHABRM O=C([O-])c1ccccc1Nc1ccccc1Cl ZINC000003148993 342730781 /nfs/dbraw/zinc/73/07/81/342730781.db2.gz VCLVQYVABOAOBV-UHFFFAOYSA-N -1 0 247.681 3.782 40 0 BHABRM C/C(=C/[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C21)C(=O)[O-] ZINC000004098313 168091358 /nfs/dbraw/zinc/09/13/58/168091358.db2.gz FEBNTWHYQKGEIQ-JWRGBUJQSA-N -1 0 234.339 3.790 40 0 in-vitro BHABRM S=c1[n-]c2c(ccc3ccccc23)o1 ZINC000004205244 183313700 /nfs/dbraw/zinc/31/37/00/183313700.db2.gz YTKBFKULVLPEIW-UHFFFAOYSA-N -1 0 201.250 3.644 40 0 BHABRM CC[C@H]1C(c2ccccc2)=CC[C@@H](C(=O)[O-])[C@H]1C ZINC000004213260 342744374 /nfs/dbraw/zinc/74/43/74/342744374.db2.gz CLMFEXDZPBGYQQ-IACUBPJLSA-N -1 0 244.334 3.837 40 0 in-man BHABRM Cc1ccc(NC2(C(=O)[O-])CCCCC2)cc1C ZINC000004244764 187757272 /nfs/dbraw/zinc/75/72/72/187757272.db2.gz XFHQPKNSTNQPPD-UHFFFAOYSA-N -1 0 247.338 3.503 40 0 BHABRM Cc1cc(C)cc(NC2(C(=O)[O-])CCCCC2)c1 ZINC000004244765 342745343 /nfs/dbraw/zinc/74/53/43/342745343.db2.gz ZZCKRRVKAZWIGW-UHFFFAOYSA-N -1 0 247.338 3.503 40 0 BHABRM Fc1ccc(-c2ccc([S-])cc2)cc1 ZINC000004264601 357337446 /nfs/dbraw/zinc/33/74/46/357337446.db2.gz HKHDKANLOZASGR-UHFFFAOYSA-N -1 0 204.269 3.781 40 0 BHABRM CC(=O)C=C([O-])c1ccc(-c2ccccc2)cc1 ZINC000004353667 342747205 /nfs/dbraw/zinc/74/72/05/342747205.db2.gz XKNFHAOFFCVXBE-UHFFFAOYSA-N -1 0 238.286 3.515 40 0 BHABRM C[C@H]1[C@H](c2ccccc2)C[C@H](C(=O)[O-])C1(C)C ZINC000004525441 385164034 /nfs/dbraw/zinc/16/40/34/385164034.db2.gz YANDMRONFZDPSQ-CYZMBNFOSA-N -1 0 232.323 3.537 40 0 BHABRM C[C@H]1[C@@H](c2ccccc2)C[C@H](C(=O)[O-])C1(C)C ZINC000004525445 385165791 /nfs/dbraw/zinc/16/57/91/385165791.db2.gz YANDMRONFZDPSQ-WCFLWFBJSA-N -1 0 232.323 3.537 40 0 BHABRM CCCCCCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000004672095 346252559 /nfs/dbraw/zinc/25/25/59/346252559.db2.gz YUPOGZHOMDSGCD-DHZHZOJOSA-N -1 0 248.322 3.744 40 0 BHABRM O=Nc1c([O-])c(Cl)cc2ccccc21 ZINC000004683067 384074224 /nfs/dbraw/zinc/07/42/24/384074224.db2.gz IMBVZFAHRNBEQF-UHFFFAOYSA-N -1 0 207.616 3.597 40 0 BHABRM CC[C@@H]1C(c2ccccc2)=CC[C@@H](C(=O)[O-])[C@H]1C ZINC000004900434 342754153 /nfs/dbraw/zinc/75/41/53/342754153.db2.gz CLMFEXDZPBGYQQ-FPMFFAJLSA-N -1 0 244.334 3.837 40 0 in-man BHABRM CC[C@H]1C(c2ccccc2)=CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000004900435 171603947 /nfs/dbraw/zinc/60/39/47/171603947.db2.gz CLMFEXDZPBGYQQ-MRVWCRGKSA-N -1 0 244.334 3.837 40 0 in-man BHABRM CC[C@@H]1C(c2ccccc2)=CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000004900436 342754076 /nfs/dbraw/zinc/75/40/76/342754076.db2.gz CLMFEXDZPBGYQQ-KWCYVHTRSA-N -1 0 244.334 3.837 40 0 in-man BHABRM CCCCCC[C@H]1CC=C(C(=O)[O-])CC1 ZINC000005003638 346609690 /nfs/dbraw/zinc/60/96/90/346609690.db2.gz QAISWPIMCXXRRD-NSHDSACASA-N -1 0 210.317 3.768 40 0 BHABRM CCCCCC[C@@H]1CC=C(C(=O)[O-])CC1 ZINC000005003639 346609531 /nfs/dbraw/zinc/60/95/31/346609531.db2.gz QAISWPIMCXXRRD-LLVKDONJSA-N -1 0 210.317 3.768 40 0 BHABRM O=C([O-])C1CCC(C[C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000005065328 384097666 /nfs/dbraw/zinc/09/76/66/384097666.db2.gz BOERDCNAXHREAR-XTNFGFQESA-N -1 0 236.355 3.704 40 0 BHABRM CC1(C)[C@@H]2C[C@H]1C(CCOC(=S)[S-])=CC2 ZINC000005103418 168009931 /nfs/dbraw/zinc/00/99/31/168009931.db2.gz FLEPTKTWLNTOMC-UWVGGRQHSA-N -1 0 242.409 3.600 40 0 BHABRM CC1(C)[C@H]2C[C@@H]1C(CCOC(=S)[S-])=CC2 ZINC000005103419 168003171 /nfs/dbraw/zinc/00/31/71/168003171.db2.gz FLEPTKTWLNTOMC-NXEZZACHSA-N -1 0 242.409 3.600 40 0 BHABRM O=C([O-])[C@H](/C=C\c1ccccc1)c1ccccc1 ZINC000005121179 342758313 /nfs/dbraw/zinc/75/83/13/342758313.db2.gz XDCWKTVDGLXVME-QYMJWVLRSA-N -1 0 238.286 3.568 40 0 in-vitro BHABRM CCCCCc1ccc(/C(C)=C/C(=O)[O-])cc1 ZINC000005125487 168748359 /nfs/dbraw/zinc/74/83/59/168748359.db2.gz CRVLBCGJELEIKF-VAWYXSNFSA-N -1 0 232.323 3.907 40 0 BHABRM CC1(C(=O)[O-])CCC(C)(c2ccccc2)CC1 ZINC000005415137 384116349 /nfs/dbraw/zinc/11/63/49/384116349.db2.gz HEFXEPKCOYKNIY-UHFFFAOYSA-N -1 0 232.323 3.609 40 0 BHABRM O=C([O-])c1cccc(CSc2ccccc2)c1 ZINC000005485683 360490556 /nfs/dbraw/zinc/49/05/56/360490556.db2.gz BGPMVRFZIKPKCF-UHFFFAOYSA-N -1 0 244.315 3.677 40 0 BHABRM C[C@@H]1CC[C@@](C)(C(=O)[O-])C[C@@H]1c1ccccc1 ZINC000005515858 176218681 /nfs/dbraw/zinc/21/86/81/176218681.db2.gz LUOXARJQADOIHZ-OSAQELSMSA-N -1 0 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Cc1ccc(-c2cccc([S-])c2)cc1 ZINC000015441814 178326450 /nfs/dbraw/zinc/32/64/50/178326450.db2.gz KBVMERBYECXYIE-UHFFFAOYSA-N -1 0 200.306 3.951 40 0 BHABRM Cc1cccc(-c2cccc([S-])c2)c1 ZINC000015441815 344204478 /nfs/dbraw/zinc/20/44/78/344204478.db2.gz RHFPUOMMHRDGBM-UHFFFAOYSA-N -1 0 200.306 3.951 40 0 BHABRM COc1ccc(-c2cccc([S-])c2)cc1 ZINC000015441817 175034846 /nfs/dbraw/zinc/03/48/46/175034846.db2.gz AWVPPIYPUQACLI-UHFFFAOYSA-N -1 0 216.305 3.651 40 0 BHABRM Fc1ccc(-c2cccc([S-])c2)cc1 ZINC000015441826 342896288 /nfs/dbraw/zinc/89/62/88/342896288.db2.gz GFZKWDDPZFJWHP-UHFFFAOYSA-N -1 0 204.269 3.781 40 0 BHABRM COc1cccc(-c2cccc([S-])c2)c1 ZINC000015441830 175234936 /nfs/dbraw/zinc/23/49/36/175234936.db2.gz SLCFGQIMWUUXBF-UHFFFAOYSA-N -1 0 216.305 3.651 40 0 BHABRM Fc1cccc(-c2ccc([S-])cc2)c1 ZINC000015441847 180993113 /nfs/dbraw/zinc/99/31/13/180993113.db2.gz OLLFWUIHOCDKAX-UHFFFAOYSA-N -1 0 204.269 3.781 40 0 BHABRM Fc1cccc(-c2cccc([S-])c2)c1 ZINC000015441848 180993266 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in-vitro BHABRM Cc1cc(CCC(=O)[O-])c(C)n1C1CCCCC1 ZINC000019949552 342964354 /nfs/dbraw/zinc/96/43/54/342964354.db2.gz YIRFMXIPMIMMLF-UHFFFAOYSA-N -1 0 249.354 3.627 40 0 BHABRM O=C([O-])c1ccccc1Oc1ccccc1Cl ZINC000020080728 388679256 /nfs/dbraw/zinc/67/92/56/388679256.db2.gz APMQHBOGXNKBHM-UHFFFAOYSA-N -1 0 248.665 3.831 40 0 BHABRM FC(F)(F)c1cc(=S)c2ccccc2[n-]1 ZINC000020286579 384610950 /nfs/dbraw/zinc/61/09/50/384610950.db2.gz OANLPKWPLHCORW-UHFFFAOYSA-N -1 0 229.226 3.542 40 0 BHABRM O=C([O-])c1ccc(CSC2CCCCC2)o1 ZINC000020395190 371277399 /nfs/dbraw/zinc/27/73/99/371277399.db2.gz JNRLAZRFKHXFLG-UHFFFAOYSA-N -1 0 240.324 3.544 40 0 BHABRM Cc1cc2c(c(C(=O)[O-])c1C)NC(C)(C)C=C2C ZINC000020636532 168092523 /nfs/dbraw/zinc/09/25/23/168092523.db2.gz NWQUXXSDRHBFCH-UHFFFAOYSA-N -1 0 245.322 3.609 40 0 BHABRM CCCCCSc1ccc(C(=O)[O-])cc1 ZINC000021505800 343277399 /nfs/dbraw/zinc/27/73/99/343277399.db2.gz TXMKQVDIMOZGED-UHFFFAOYSA-N -1 0 224.325 3.667 40 0 BHABRM O=C([O-])/C=C/c1cccc(-c2cccs2)c1 ZINC000021950908 388652093 /nfs/dbraw/zinc/65/20/93/388652093.db2.gz HTLWEHUCMMAVLR-VOTSOKGWSA-N -1 0 230.288 3.513 40 0 BHABRM S=c1[n-]c2c(ccc3ccccc23)s1 ZINC000021992148 343032473 /nfs/dbraw/zinc/03/24/73/343032473.db2.gz MRORKWHSOOKUDV-UHFFFAOYSA-N -1 0 217.318 3.738 40 0 BHABRM Cc1cccc(C)c1Nc1ccccc1C(=O)[O-] ZINC000021995274 179044801 /nfs/dbraw/zinc/04/48/01/179044801.db2.gz ZKYWDEUSHBRHBI-UHFFFAOYSA-N -1 0 241.290 3.745 40 0 BHABRM Cc1ccc(C)c(Nc2ccccc2C(=O)[O-])c1 ZINC000026469543 385975974 /nfs/dbraw/zinc/97/59/74/385975974.db2.gz UGXDEDHAYSLXEZ-UHFFFAOYSA-N -1 0 241.290 3.745 40 0 BHABRM COc1ccc(-c2ccccc2)cc1[S-] ZINC000031669930 175035374 /nfs/dbraw/zinc/03/53/74/175035374.db2.gz JVIFEPDYGWVEIW-UHFFFAOYSA-N -1 0 216.305 3.651 40 0 BHABRM CC(C)c1ccc(-c2csc(C(=O)[O-])n2)cc1 ZINC000032102923 343229527 /nfs/dbraw/zinc/22/95/27/343229527.db2.gz IFTCAWBJYGEYLY-UHFFFAOYSA-N -1 0 247.319 3.632 40 0 BHABRM O=C([O-])c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000033246180 368320924 /nfs/dbraw/zinc/32/09/24/368320924.db2.gz HLVCZTOFOWHIJZ-UHFFFAOYSA-N -1 0 242.234 3.506 40 0 BHABRM Cc1ccc(Cc2ccccc2C(=O)[O-])cc1C ZINC000033420512 350233445 /nfs/dbraw/zinc/23/34/45/350233445.db2.gz FCXRBVMDFRCUPI-UHFFFAOYSA-N -1 0 240.302 3.592 40 0 BHABRM Cc1ccc(-c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000033466412 178323245 /nfs/dbraw/zinc/32/32/45/178323245.db2.gz CZTWVAKHGISTCV-IZZDOVSWSA-N -1 0 238.286 3.760 40 0 BHABRM CC[C@H](C)CCCCCCCC(=O)[O-] ZINC000033820228 171268779 /nfs/dbraw/zinc/26/87/79/171268779.db2.gz QZCDMZMKQOGSQO-NSHDSACASA-N -1 0 200.322 3.848 40 0 BHABRM FC(F)(F)c1cc(Cl)ccc1[S-] ZINC000034406599 385278683 /nfs/dbraw/zinc/27/86/83/385278683.db2.gz GKSJQTNCPAVEEG-UHFFFAOYSA-N -1 0 212.623 3.648 40 0 BHABRM CC1=C[C@@H]2[C@H]([C@@H](C)C(=O)[O-])CC[C@@H](C)[C@@H]2CC1 ZINC000034546884 168131570 /nfs/dbraw/zinc/13/15/70/168131570.db2.gz JYGAZEJXUVDYHI-DGTMBMJNSA-N -1 0 236.355 3.726 40 0 biogenic,in-vitro BHABRM Fc1c([S-])ccc(Br)c1Cl ZINC000036532745 343319861 /nfs/dbraw/zinc/31/98/61/343319861.db2.gz XXVQQTAHVAUOEW-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM FC(F)(F)c1ccc(Cl)c([S-])c1 ZINC000036532980 387847339 /nfs/dbraw/zinc/84/73/39/387847339.db2.gz CLJUYSUDVRFKEL-UHFFFAOYSA-N -1 0 212.623 3.648 40 0 BHABRM FC(F)(F)c1ccc([S-])c(Cl)c1 ZINC000036532982 180893234 /nfs/dbraw/zinc/89/32/34/180893234.db2.gz YSXXAMORSGVFKZ-UHFFFAOYSA-N -1 0 212.623 3.648 40 0 BHABRM Fc1cc(Cl)cc(Br)c1[S-] ZINC000036532993 343320009 /nfs/dbraw/zinc/32/00/09/343320009.db2.gz VGXWIJBVSBHQOA-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc(Cl)c([S-])c(Br)c1 ZINC000036532995 343320037 /nfs/dbraw/zinc/32/00/37/343320037.db2.gz AGVKZMPGOYRELC-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM CC(C)c1ccc([S-])c(Br)c1 ZINC000036533006 357331156 /nfs/dbraw/zinc/33/11/56/357331156.db2.gz TXXSMHMOXWRZDY-UHFFFAOYSA-N -1 0 231.158 3.861 40 0 BHABRM Cc1cc(Br)cc(Cl)c1[S-] ZINC000036533061 177723183 /nfs/dbraw/zinc/72/31/83/177723183.db2.gz GMNSRPABLCSISB-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Cc1c([S-])ccc(Br)c1Cl ZINC000036533064 343320006 /nfs/dbraw/zinc/32/00/06/343320006.db2.gz ZCQRFKLYECFOPS-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Cc1cc(Br)c(Cl)cc1[S-] ZINC000036533065 190987153 /nfs/dbraw/zinc/98/71/53/190987153.db2.gz JRMMXFZBMJHVFN-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Cc1cc(Cl)cc(Br)c1[S-] ZINC000036533068 178064014 /nfs/dbraw/zinc/06/40/14/178064014.db2.gz XLBXODKIWOQWFA-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Fc1cc([S-])c(Cl)cc1Br ZINC000036533080 343320131 /nfs/dbraw/zinc/32/01/31/343320131.db2.gz JWGLFGYVAMVYPB-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc(Br)cc(Cl)c1[S-] ZINC000036533081 188112505 /nfs/dbraw/zinc/11/25/05/188112505.db2.gz TZHCLCVIAJSRHL-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc(Br)c(Cl)cc1[S-] ZINC000036533082 187259078 /nfs/dbraw/zinc/25/90/78/187259078.db2.gz VFNIBJCQLXCPRR-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc([S-])c(Br)cc1Cl ZINC000036533096 343319991 /nfs/dbraw/zinc/31/99/91/343319991.db2.gz HXMDVNXMQRBSIF-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM O=C([O-])c1ccc(NC2CCCCCC2)cc1 ZINC000036890651 343326263 /nfs/dbraw/zinc/32/62/63/343326263.db2.gz BCCGTVGOZOUWCL-UHFFFAOYSA-N -1 0 233.311 3.520 40 0 BHABRM Cc1ccc(Cl)cc1-c1ccc(C(=O)[O-])o1 ZINC000036929532 538961513 /nfs/dbraw/zinc/96/15/13/538961513.db2.gz VRUXZMSDZCOSRS-UHFFFAOYSA-N -1 0 236.654 3.607 40 0 BHABRM CC(C)c1ccc(-c2ncc(C(=O)[O-])s2)cc1 ZINC000036930151 359692268 /nfs/dbraw/zinc/69/22/68/359692268.db2.gz PXJGRSOOFRGICC-UHFFFAOYSA-N -1 0 247.319 3.632 40 0 BHABRM O=C([O-])c1ccc2c(c1)[nH]cc2C1=CCCCC1 ZINC000038339853 343374248 /nfs/dbraw/zinc/37/42/48/343374248.db2.gz XQBDRIDNEPEVTF-UHFFFAOYSA-N -1 0 241.290 3.824 40 0 BHABRM [S-]c1ccc(OCc2ccccc2)cc1 ZINC000038852910 491110244 /nfs/dbraw/zinc/11/02/44/491110244.db2.gz YPRTZLQGVTVHBN-UHFFFAOYSA-N -1 0 216.305 3.554 40 0 BHABRM [S-]c1ccc(Br)c2ccccc12 ZINC000039213480 350331583 /nfs/dbraw/zinc/33/15/83/350331583.db2.gz BQGIJORGYRANHR-UHFFFAOYSA-N -1 0 239.137 3.891 40 0 BHABRM O=C([O-])C(F)(F)c1ccc(-c2ccccc2)cc1 ZINC000039250278 386150117 /nfs/dbraw/zinc/15/01/17/386150117.db2.gz GWBYXEUWHUHQFB-UHFFFAOYSA-N -1 0 248.228 3.530 40 0 BHABRM CC[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000040377746 170855334 /nfs/dbraw/zinc/85/53/34/170855334.db2.gz ALBNGCIGJZVYRT-ZETCQYMHSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@H](Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000040377747 171469647 /nfs/dbraw/zinc/46/96/47/171469647.db2.gz ALBNGCIGJZVYRT-SSDOTTSWSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000040377762 170855401 /nfs/dbraw/zinc/85/54/01/170855401.db2.gz YDALUPZHELMUQI-QMMMGPOBSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000040377763 387781368 /nfs/dbraw/zinc/78/13/68/387781368.db2.gz YDALUPZHELMUQI-MRVPVSSYSA-N -1 0 247.121 3.647 40 0 BHABRM [S-]c1ccc(OC2CCCCC2)cc1 ZINC000040571372 384157662 /nfs/dbraw/zinc/15/76/62/384157662.db2.gz IYSFNNSVGFOLFX-UHFFFAOYSA-N -1 0 208.326 3.687 40 0 BHABRM Cc1cc(C)c(-c2ccc(=S)[nH]n2)c(C)c1 ZINC000041256499 385311985 /nfs/dbraw/zinc/31/19/85/385311985.db2.gz HUJGJNBCZDOJMW-UHFFFAOYSA-N -1 0 230.336 3.731 40 0 BHABRM CC(C)(Cc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000041298661 384186631 /nfs/dbraw/zinc/18/66/31/384186631.db2.gz XNROISMETVPPSZ-UHFFFAOYSA-N -1 0 247.121 3.647 40 0 BHABRM CC(C)(Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000041298667 384186481 /nfs/dbraw/zinc/18/64/81/384186481.db2.gz KKMHGMYUWAWGLL-UHFFFAOYSA-N -1 0 247.121 3.647 40 0 BHABRM O=C([O-])/C=C/c1sccc1Oc1ccccc1 ZINC000044201138 384434332 /nfs/dbraw/zinc/43/43/32/384434332.db2.gz ODVNYQRQBHQNSR-VOTSOKGWSA-N -1 0 246.287 3.638 40 0 BHABRM O=C([O-])/C=C/c1csc2ccc(Cl)cc12 ZINC000044214510 388651566 /nfs/dbraw/zinc/65/15/66/388651566.db2.gz DUKSVTKXKXRDMP-DAFODLJHSA-N -1 0 238.695 3.653 40 0 BHABRM O=C([O-])/C=C/c1ccccc1-c1ccccc1F ZINC000044214603 182412920 /nfs/dbraw/zinc/41/29/20/182412920.db2.gz QIJZCHHTLYQTKM-MDZDMXLPSA-N -1 0 242.249 3.591 40 0 BHABRM O=C([O-])/C=C/c1cccc(-c2ccccc2F)c1 ZINC000044214606 384436843 /nfs/dbraw/zinc/43/68/43/384436843.db2.gz DNOSXAJZNJIUMY-CMDGGOBGSA-N -1 0 242.249 3.591 40 0 BHABRM O=C([O-])/C=C/c1ccc(-c2ccsc2)cc1 ZINC000044214706 384436369 /nfs/dbraw/zinc/43/63/69/384436369.db2.gz FOPOUFRQBRFJAX-ZZXKWVIFSA-N -1 0 230.288 3.513 40 0 BHABRM CC(C)(Cc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000049804127 187270642 /nfs/dbraw/zinc/27/06/42/187270642.db2.gz KCVRLVMBGKDAAF-UHFFFAOYSA-N -1 0 247.121 3.647 40 0 BHABRM Cc1ccc(Oc2c(F)cccc2C(=O)[O-])cc1 ZINC000054187959 178819331 /nfs/dbraw/zinc/81/93/31/178819331.db2.gz VIBDSRDAHAEDHM-UHFFFAOYSA-N -1 0 246.237 3.625 40 0 BHABRM O=C([O-])C1(CC2CCCC2)CCCCC1 ZINC000054632425 384846413 /nfs/dbraw/zinc/84/64/13/384846413.db2.gz YVYOMBCUIUHEQW-UHFFFAOYSA-N -1 0 210.317 3.602 40 0 BHABRM [S-]c1ccc(Cl)c(Cl)c1Cl ZINC000060070146 188049816 /nfs/dbraw/zinc/04/98/16/188049816.db2.gz PJFUHFZHSSLCTE-UHFFFAOYSA-N -1 0 213.516 3.936 40 0 BHABRM CC[C@H](Oc1ccccc1)c1ccc(C(=O)[O-])o1 ZINC000062702077 323090976 /nfs/dbraw/zinc/09/09/76/323090976.db2.gz USFPLXGBQYRZCN-NSHDSACASA-N -1 0 246.262 3.508 40 0 BHABRM CC[C@@H](Oc1ccccc1)c1ccc(C(=O)[O-])o1 ZINC000062702079 323090963 /nfs/dbraw/zinc/09/09/63/323090963.db2.gz USFPLXGBQYRZCN-LLVKDONJSA-N -1 0 246.262 3.508 40 0 BHABRM CC[C@@H](Cc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000062711214 398302503 /nfs/dbraw/zinc/30/25/03/398302503.db2.gz QVHHSMYJRUZGLQ-ZETCQYMHSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@H](Cc1cccc(Cl)c1Cl)C(=O)[O-] ZINC000062711217 398302341 /nfs/dbraw/zinc/30/23/41/398302341.db2.gz QVHHSMYJRUZGLQ-SSDOTTSWSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@@H](Cc1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000062711321 384848229 /nfs/dbraw/zinc/84/82/29/384848229.db2.gz JFZBJWZUNPAUAC-QMMMGPOBSA-N -1 0 247.121 3.647 40 0 BHABRM CC[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000062711323 385688567 /nfs/dbraw/zinc/68/85/67/385688567.db2.gz JFZBJWZUNPAUAC-MRVPVSSYSA-N -1 0 247.121 3.647 40 0 BHABRM CC(C)c1ccc2c(Cl)c(C(=O)[O-])[nH]c2c1 ZINC000064874383 343613737 /nfs/dbraw/zinc/61/37/37/343613737.db2.gz DSPAULDBRHXIPD-UHFFFAOYSA-N -1 0 237.686 3.643 40 0 BHABRM Cc1cc([S-])c(Cl)c(Br)c1 ZINC000067796558 178216733 /nfs/dbraw/zinc/21/67/33/178216733.db2.gz PWXNFOYQUNNEGS-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Fc1cc(Br)c([S-])cc1Cl ZINC000067796571 188113165 /nfs/dbraw/zinc/11/31/65/188113165.db2.gz MUJFZOXAMLHQSA-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc(Cl)c(F)c([S-])c1Cl ZINC000067800181 383914729 /nfs/dbraw/zinc/91/47/29/383914729.db2.gz BDBIXEWTFUDTRP-UHFFFAOYSA-N -1 0 215.051 3.560 40 0 BHABRM Fc1cc(Cl)c(Cl)c([S-])c1F ZINC000067800183 180948935 /nfs/dbraw/zinc/94/89/35/180948935.db2.gz UMVLMLBUGSLIGW-UHFFFAOYSA-N -1 0 215.051 3.560 40 0 BHABRM CCCCCSc1cccc(C(=O)[O-])c1 ZINC000070559661 384167097 /nfs/dbraw/zinc/16/70/97/384167097.db2.gz YTXCMBKUHMVLDP-UHFFFAOYSA-N -1 0 224.325 3.667 40 0 BHABRM CSc1ccc(OC(F)(F)F)c([S-])c1 ZINC000071792022 384179588 /nfs/dbraw/zinc/17/95/88/384179588.db2.gz LCOZOPWZEBCVSU-UHFFFAOYSA-N -1 0 240.271 3.596 40 0 BHABRM Fc1cc(Cl)c([S-])cc1Br ZINC000071792201 180948851 /nfs/dbraw/zinc/94/88/51/180948851.db2.gz DUFURFVXWGCCDG-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc(Cl)c(Br)cc1[S-] ZINC000071792202 384179347 /nfs/dbraw/zinc/17/93/47/384179347.db2.gz XOIOTNRMPNKATO-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Cc1cc([S-])c(Cl)cc1Br ZINC000071792228 178216549 /nfs/dbraw/zinc/21/65/49/178216549.db2.gz UONSYPNBQIZMLA-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM Cc1cc([S-])cc(Cl)c1Br ZINC000071792238 178217384 /nfs/dbraw/zinc/21/73/84/178217384.db2.gz VTGUHJSCEYLLHH-UHFFFAOYSA-N -1 0 237.549 3.700 40 0 BHABRM O=C([O-])[C@H]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000071974072 384191120 /nfs/dbraw/zinc/19/11/20/384191120.db2.gz PUEVPYKWPGVGGE-NSHDSACASA-N -1 0 236.698 3.608 40 0 BHABRM O=C([O-])[C@@H]1CC=C(c2ccc(Cl)cc2)CC1 ZINC000071974074 182507151 /nfs/dbraw/zinc/50/71/51/182507151.db2.gz PUEVPYKWPGVGGE-LLVKDONJSA-N -1 0 236.698 3.608 40 0 BHABRM CO[C@@H](CC(C)C)c1ccc([S-])cc1 ZINC000072220237 259318807 /nfs/dbraw/zinc/31/88/07/259318807.db2.gz SMWFIAQFQOSWFR-LBPRGKRZSA-N -1 0 210.342 3.709 40 0 BHABRM CO[C@H](CC(C)C)c1ccc([S-])cc1 ZINC000072220238 259319107 /nfs/dbraw/zinc/31/91/07/259319107.db2.gz SMWFIAQFQOSWFR-GFCCVEGCSA-N -1 0 210.342 3.709 40 0 BHABRM CCCC[C@H](OC)c1ccc([S-])cc1 ZINC000072220239 259318952 /nfs/dbraw/zinc/31/89/52/259318952.db2.gz KLPVHOBQQNOVQQ-LBPRGKRZSA-N -1 0 210.342 3.853 40 0 BHABRM CCCC[C@@H](OC)c1ccc([S-])cc1 ZINC000072220240 259319044 /nfs/dbraw/zinc/31/90/44/259319044.db2.gz KLPVHOBQQNOVQQ-GFCCVEGCSA-N -1 0 210.342 3.853 40 0 BHABRM CCO[C@@H](c1ccc([S-])cc1)C(C)C ZINC000072220247 259318738 /nfs/dbraw/zinc/31/87/38/259318738.db2.gz WTFBPENOIMODCY-GFCCVEGCSA-N -1 0 210.342 3.709 40 0 BHABRM CCO[C@H](c1ccc([S-])cc1)C(C)C ZINC000072220248 259318767 /nfs/dbraw/zinc/31/87/67/259318767.db2.gz 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ZINC000226024864 386233101 /nfs/dbraw/zinc/23/31/01/386233101.db2.gz ZJULKXXWWHSNLD-LLVKDONJSA-N -1 0 237.343 3.746 40 0 BHABRM CC[C@H](C)n1c(CCC(C)C)ccc1C(=O)[O-] ZINC000226024871 386233621 /nfs/dbraw/zinc/23/36/21/386233621.db2.gz ZJULKXXWWHSNLD-NSHDSACASA-N -1 0 237.343 3.746 40 0 BHABRM CCCCn1c(CCC(C)C)ccc1C(=O)[O-] ZINC000226024973 169033804 /nfs/dbraw/zinc/03/38/04/169033804.db2.gz XQXVVPUVCPEVLW-UHFFFAOYSA-N -1 0 237.343 3.575 40 0 BHABRM O=C([O-])c1sc2ccc(F)c(F)c2c1Cl ZINC000228935503 526412624 /nfs/dbraw/zinc/41/26/24/526412624.db2.gz MHBSWMJLQDIMHO-UHFFFAOYSA-N -1 0 248.637 3.531 40 0 BHABRM Cc1ccc(C)c2c(Cl)c(C(=O)[O-])sc21 ZINC000228976589 524215312 /nfs/dbraw/zinc/21/53/12/524215312.db2.gz GCTLTPJTLBUTCI-UHFFFAOYSA-N -1 0 240.711 3.870 40 0 BHABRM C[C@@H]1CC[C@](C)(C(=O)[O-])C[C@H]1c1ccccc1 ZINC000247872130 388670765 /nfs/dbraw/zinc/67/07/65/388670765.db2.gz LUOXARJQADOIHZ-KYOSRNDESA-N -1 0 232.323 3.681 40 0 BHABRM C[C@@H]1CC[C@@](C)(C(=O)[O-])C[C@H]1c1ccccc1 ZINC000247872131 325597299 /nfs/dbraw/zinc/59/72/99/325597299.db2.gz LUOXARJQADOIHZ-UXIGCNINSA-N -1 0 232.323 3.681 40 0 BHABRM O=c1cc(C(F)F)[n-]c2cc(Cl)ccc12 ZINC000253536104 370175431 /nfs/dbraw/zinc/17/54/31/370175431.db2.gz ILALQBLSKICTBN-UHFFFAOYSA-N -1 0 229.613 3.531 40 0 BHABRM O=C([O-])c1cccc2cc(C(F)(F)F)ccc21 ZINC000263617689 386156170 /nfs/dbraw/zinc/15/61/70/386156170.db2.gz PCCYSHMCIARZQK-UHFFFAOYSA-N -1 0 240.180 3.557 40 0 BHABRM Fc1c([S-])cc(Cl)cc1Br ZINC000263620162 387385902 /nfs/dbraw/zinc/38/59/02/387385902.db2.gz GHHLZVFNWIFKHO-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM Fc1cc([S-])c(Cl)c(Br)c1 ZINC000263620203 135361350 /nfs/dbraw/zinc/36/13/50/135361350.db2.gz XJDUTMTVXYXFDI-UHFFFAOYSA-N -1 0 241.512 3.530 40 0 BHABRM [O-]c1c(Cl)cc(Cl)cc1C(F)F ZINC000307119391 343797574 /nfs/dbraw/zinc/79/75/74/343797574.db2.gz ZEYSFISYOQXJSC-UHFFFAOYSA-N -1 0 213.010 3.637 40 0 BHABRM O=C([O-])c1cc(C2CCCC2)sc1Cl ZINC000307243698 343797780 /nfs/dbraw/zinc/79/77/80/343797780.db2.gz TUJSTHAGIKKJDJ-UHFFFAOYSA-N -1 0 230.716 3.757 40 0 BHABRM Cc1cccc2c1cc(C(=O)[O-])n2CCC(C)C ZINC000585267272 344383854 /nfs/dbraw/zinc/38/38/54/344383854.db2.gz JIWONHFDPNINLW-UHFFFAOYSA-N -1 0 245.322 3.694 40 0 BHABRM Cc1c2ccccc2n(CCC(C)C)c1C(=O)[O-] ZINC000585267707 344385147 /nfs/dbraw/zinc/38/51/47/344385147.db2.gz VPPNLYNBUZSZMU-UHFFFAOYSA-N -1 0 245.322 3.694 40 0 BHABRM Cc1ccc2cc(C(=O)[O-])n(CCC(C)C)c2c1 ZINC000585267852 344385394 /nfs/dbraw/zinc/38/53/94/344385394.db2.gz ZRJMAWAAUAVHNW-UHFFFAOYSA-N -1 0 245.322 3.694 40 0 BHABRM CCCCCc1cc(C(=O)[O-])c2ccccc2n1 ZINC000685936128 538756089 /nfs/dbraw/zinc/75/60/89/538756089.db2.gz GDWFKWBBPASTBX-UHFFFAOYSA-N -1 0 243.306 3.666 40 0 BHABRM CCCCC1CC(C(=O)[O-])(c2ccccc2)C1 ZINC000685937273 538758624 /nfs/dbraw/zinc/75/86/24/538758624.db2.gz GCVXBLJMSZPNFF-UHFFFAOYSA-N -1 0 232.323 3.609 40 0 BHABRM