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-])[C@@H]1[C@H]2CCCC[C@]21c1ccccc1 ZINC000309055041 349438280 /nfs/dbraw/zinc/43/82/80/349438280.db2.gz ABUKBCMIAYSIPN-DYEKYZERSA-N -1 0 216.280 2.829 10 0 BFAERM C=C(OCC)c1cc(C(=O)[O-])ccc1F ZINC000685965078 538911296 /nfs/dbraw/zinc/91/12/96/538911296.db2.gz OBZHABDXLQGKFT-UHFFFAOYSA-N -1 0 210.204 2.531 10 0 BFAERM C=C(OCC)c1sc(C(=O)[O-])cc1C ZINC000685965057 538911455 /nfs/dbraw/zinc/91/14/55/538911455.db2.gz MMKRGBHZGGLRGM-UHFFFAOYSA-N -1 0 212.270 2.762 10 0 BFAERM C=C(OCC)c1ccc(F)cc1C(=O)[O-] ZINC000685965301 538911568 /nfs/dbraw/zinc/91/15/68/538911568.db2.gz YTSOOVCKEQSPAW-UHFFFAOYSA-N -1 0 210.204 2.531 10 0 BFAERM Cc1cc(CCSCCC(=O)[O-])ccc1F ZINC000057955691 177965736 /nfs/dbraw/zinc/96/57/36/177965736.db2.gz PGMIWLSZSVIBFQ-UHFFFAOYSA-N -1 0 242.315 2.885 10 0 BFAERM COc1cccc([C@H]2CCCCN2C(=O)[O-])c1 ZINC000616612152 349479877 /nfs/dbraw/zinc/47/98/77/349479877.db2.gz HTMMUQCYNNJQPJ-GFCCVEGCSA-N -1 0 235.283 2.900 10 0 BFAERM Cc1cc(COC(C)(C)C)oc1C(=O)[O-] ZINC000036810932 178046958 /nfs/dbraw/zinc/04/69/58/178046958.db2.gz VAABFNRUHFNKNV-UHFFFAOYSA-N -1 0 212.245 2.601 10 0 BFAERM Cc1c(F)ccc(C(=O)[O-])c1Br ZINC000071619335 343980709 /nfs/dbraw/zinc/98/07/09/343980709.db2.gz RUUYKMKFZCTVMS-UHFFFAOYSA-N -1 0 233.036 2.595 10 0 BFAERM Cc1cc(CSC(C)C)oc1C(=O)[O-] ZINC000037684678 178051152 /nfs/dbraw/zinc/05/11/52/178051152.db2.gz VNXBNLXWRFUQQS-UHFFFAOYSA-N -1 0 214.286 2.928 10 0 BFAERM Cc1cc2sc(C(=O)[O-])nc2c(Cl)c1 ZINC000082320517 178062062 /nfs/dbraw/zinc/06/20/62/178062062.db2.gz QSDULHRUVDPXRU-UHFFFAOYSA-N -1 0 227.672 2.956 10 0 BFAERM Cc1cc(Cl)ccc1OC/C=C/C(=O)[O-] ZINC000041247480 178069231 /nfs/dbraw/zinc/06/92/31/178069231.db2.gz QVURCWLNPOCQED-NSCUHMNNSA-N -1 0 226.659 2.668 10 0 BFAERM Cc1cc(F)ccc1S[C@H](C)C(=O)[O-] ZINC000019687198 178092153 /nfs/dbraw/zinc/09/21/53/178092153.db2.gz HNTALGBRXKZOJD-SSDOTTSWSA-N -1 0 214.261 2.699 10 0 BFAERM Cc1cc(NC(=O)OC(C)C)sc1C(=O)[O-] ZINC000044239019 178143972 /nfs/dbraw/zinc/14/39/72/178143972.db2.gz RSNJMUUMDHWWGX-UHFFFAOYSA-N -1 0 243.284 2.712 10 0 BFAERM Cc1cc(OC/C=C/C(=O)[O-])cc(C)c1Cl ZINC000041284009 178207628 /nfs/dbraw/zinc/20/76/28/178207628.db2.gz NQTLYDKBXQGPKF-ONEGZZNKSA-N -1 0 240.686 2.976 10 0 BFAERM Cc1cc(OCC(=O)[O-])c2ccc(C)c(C)c2n1 ZINC000045928590 178210203 /nfs/dbraw/zinc/21/02/03/178210203.db2.gz HOJBITFHLJPDQT-UHFFFAOYSA-N -1 0 245.278 2.623 10 0 BFAERM O=[S@@]([O-])Cc1ccc(Cl)cc1Cl ZINC000165043727 538934642 /nfs/dbraw/zinc/93/46/42/538934642.db2.gz OUPUANYIFGJDFU-UHFFFAOYSA-N -1 0 225.096 2.715 10 0 BFAERM Cc1cc(S[C@H](C)C(=O)[O-])ccc1F ZINC000019687194 178219281 /nfs/dbraw/zinc/21/92/81/178219281.db2.gz LXKJWKQPPHPTQK-SSDOTTSWSA-N -1 0 214.261 2.699 10 0 BFAERM Cc1cc([C@H](C)C(=O)[O-])c2ccccc2n1 ZINC000083299026 178244669 /nfs/dbraw/zinc/24/46/69/178244669.db2.gz ZIGCNROYGDQBNC-VIFPVBQESA-N -1 0 215.252 2.731 10 0 BFAERM Cc1cc2c(s1)CCC[C@@H]2CC(=O)[O-] ZINC000075619823 178292872 /nfs/dbraw/zinc/29/28/72/178292872.db2.gz QKHCGXYXZGNOBR-MRVPVSSYSA-N -1 0 210.298 2.951 10 0 BFAERM Cc1ccc(-c2ccco2)c(C(=O)[O-])c1 ZINC000065349373 178328076 /nfs/dbraw/zinc/32/80/76/178328076.db2.gz DMFIMMYABWXKDC-UHFFFAOYSA-N -1 0 202.209 2.953 10 0 BFAERM Cc1ccc(-c2ncc(C(=O)[O-])s2)cc1F ZINC000036930135 178338234 /nfs/dbraw/zinc/33/82/34/178338234.db2.gz FFOVVTPJGMKBJR-UHFFFAOYSA-N -1 0 237.255 2.956 10 0 BFAERM Cc1ccc(-c2ncc(Cl)c(C(=O)[O-])n2)cc1 ZINC000058041093 178338281 /nfs/dbraw/zinc/33/82/81/178338281.db2.gz JJNOBOIFPNPEJB-UHFFFAOYSA-N -1 0 248.669 2.804 10 0 BFAERM Cc1ccc(-c2ncccc2C(=O)[O-])c(F)c1 ZINC000065347358 178339046 /nfs/dbraw/zinc/33/90/46/178339046.db2.gz NDBBOZJYLGENTA-UHFFFAOYSA-N -1 0 231.226 2.894 10 0 BFAERM O=[S@@]([O-])c1ccccc1-c1ccccc1 ZINC000024720955 538946368 /nfs/dbraw/zinc/94/63/68/538946368.db2.gz LZCLZDCSBDVAOV-UHFFFAOYSA-N -1 0 218.277 2.934 10 0 in-vivo BFAERM Cc1nc(CCC(=O)[O-])oc1-c1ccc(C)cc1 ZINC000019279553 178344486 /nfs/dbraw/zinc/34/44/86/178344486.db2.gz BNMCDGYDVUOZLZ-UHFFFAOYSA-N -1 0 245.278 2.976 10 0 BFAERM [O-]c1csc2cccc(Br)c12 ZINC000196334403 398254740 /nfs/dbraw/zinc/25/47/40/398254740.db2.gz RXHSADNMEKTKRA-UHFFFAOYSA-N -1 0 229.098 2.738 10 0 BFAERM Cc1ccc(Br)cc1CCC(=O)[O-] ZINC000083256210 178362370 /nfs/dbraw/zinc/36/23/70/178362370.db2.gz RTMPEDTZHVKCHJ-UHFFFAOYSA-N -1 0 243.100 2.775 10 0 BFAERM CCCCC/C=C(\NC(=O)CC(C)C)C(=O)[O-] ZINC000026027245 398263916 /nfs/dbraw/zinc/26/39/16/398263916.db2.gz NUKVYDGJRBMPMW-FLIBITNWSA-N -1 0 241.331 2.698 10 0 BFAERM Cc1ccc(/C=C/C(=O)[O-])cc1Br ZINC000036205447 178354920 /nfs/dbraw/zinc/35/49/20/178354920.db2.gz GOUPQVNHVFDNJQ-SNAWJCMRSA-N -1 0 241.084 2.855 10 0 BFAERM COc1cccc2cc(C(=O)[O-])nc(Cl)c21 ZINC000527423981 538957567 /nfs/dbraw/zinc/95/75/67/538957567.db2.gz POWQQKFNCUGRGR-UHFFFAOYSA-N -1 0 237.642 2.595 10 0 BFAERM O=C([O-])c1ccc(Sc2ccccn2)o1 ZINC000000039980 342670927 /nfs/dbraw/zinc/67/09/27/342670927.db2.gz DOOWTINMELDKFB-UHFFFAOYSA-N -1 0 221.237 2.524 10 0 BFAERM C[C@H](CC(=O)[O-])Nc1ccc(F)cc1Cl ZINC000035748838 342757956 /nfs/dbraw/zinc/75/79/56/342757956.db2.gz IROBZJKSLLRKJN-ZCFIWIBFSA-N -1 0 231.654 2.754 10 0 BFAERM C[C@H](CNc1ccc(F)cc1Cl)C(=O)[O-] ZINC000035758561 342759275 /nfs/dbraw/zinc/75/92/75/342759275.db2.gz CDENIGJYZKWSJZ-ZCFIWIBFSA-N -1 0 231.654 2.612 10 0 BFAERM C[C@@H](CNc1ccc(F)cc1Cl)C(=O)[O-] ZINC000035758558 342759404 /nfs/dbraw/zinc/75/94/04/342759404.db2.gz CDENIGJYZKWSJZ-LURJTMIESA-N -1 0 231.654 2.612 10 0 BFAERM Cc1ccc(NC[C@@H](C)C(=O)[O-])c(Cl)c1 ZINC000035758380 342759442 /nfs/dbraw/zinc/75/94/42/342759442.db2.gz XURHXPCFFOCEHC-MRVPVSSYSA-N -1 0 227.691 2.781 10 0 BFAERM O=C([O-])CCCSCCc1ccccc1 ZINC000145193199 342760161 /nfs/dbraw/zinc/76/01/61/342760161.db2.gz NWSIHWIVZOFMBD-UHFFFAOYSA-N -1 0 224.325 2.827 10 0 BFAERM O=C([O-])C1CCC2(CC1)OCc1ccccc12 ZINC000145252170 342760579 /nfs/dbraw/zinc/76/05/79/342760579.db2.gz XAIBYORDXNHXAG-UHFFFAOYSA-N -1 0 232.279 2.687 10 0 BFAERM CCO[P@](=O)([O-])c1cccc2ccccc21 ZINC000145364066 342761182 /nfs/dbraw/zinc/76/11/82/342761182.db2.gz KPGGKXNOMUUHPE-UHFFFAOYSA-N -1 0 236.207 2.687 10 0 BFAERM Cc1ccc(C(=O)[O-])c(OC2CCC2)c1 ZINC000054553488 178440636 /nfs/dbraw/zinc/44/06/36/178440636.db2.gz ZWSFZROXLHJBBL-UHFFFAOYSA-N -1 0 206.241 2.625 10 0 BFAERM CC(C)Sc1nc(Cl)ccc1C(=O)[O-] ZINC000071026072 361931131 /nfs/dbraw/zinc/93/11/31/361931131.db2.gz WLWIZFLUCWXPIM-UHFFFAOYSA-N -1 0 231.704 2.934 10 0 BFAERM O=C([O-])[C@]1(C2CCCCC2)CCCS1 ZINC000157738613 342846319 /nfs/dbraw/zinc/84/63/19/342846319.db2.gz YXIUURBJHHPTPS-LLVKDONJSA-N -1 0 214.330 2.917 10 0 BFAERM O=C([O-])C1(Nc2nc(Cl)cs2)CCCC1 ZINC000164876597 342853445 /nfs/dbraw/zinc/85/34/45/342853445.db2.gz DRHMYKBQUCSAKW-UHFFFAOYSA-N -1 0 246.719 2.606 10 0 BFAERM O=C([O-])c1cccc(-n2cnc3ccccc32)c1 ZINC000013782603 342871955 /nfs/dbraw/zinc/87/19/55/342871955.db2.gz JGRMSAIUGUVHHM-UHFFFAOYSA-N -1 0 238.246 2.724 10 0 BFAERM Nc1c(Cl)cc(C(F)(F)F)cc1C(=O)[O-] ZINC000059919234 342875549 /nfs/dbraw/zinc/87/55/49/342875549.db2.gz BMAHACPCHDDGEY-UHFFFAOYSA-N -1 0 239.580 2.639 10 0 BFAERM Cc1ccc(Br)c(N)c1[S-] ZINC000134877710 342913939 /nfs/dbraw/zinc/91/39/39/342913939.db2.gz XORBZSKSZZQABN-UHFFFAOYSA-N -1 0 218.119 2.628 10 0 BFAERM CCC[C@@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000037462401 342932380 /nfs/dbraw/zinc/93/23/80/342932380.db2.gz CZMQHQSTLYDKGE-JTQLQIEISA-N -1 0 210.248 2.869 10 0 BFAERM C/C(=C\C(=O)[O-])c1c[nH]c2c1cccc2C ZINC000071487460 259332015 /nfs/dbraw/zinc/33/20/15/259332015.db2.gz TZTSKRFCXWIVFZ-RMKNXTFCSA-N -1 0 215.252 2.964 10 0 BFAERM C[C@@H](C(=O)[O-])c1ccc([C@H]2OC2(C)C)cc1 ZINC000022063115 343038337 /nfs/dbraw/zinc/03/83/37/343038337.db2.gz SKAHDOGTKBOBNX-LDYMZIIASA-N -1 0 220.268 2.725 10 0 in-vitro BFAERM CC(C)c1ccc2c(c1)C[C@@H]1[C@@H](C(=O)[O-])[C@H]21 ZINC000584881214 343082088 /nfs/dbraw/zinc/08/20/88/343082088.db2.gz FNZDWGNNEZPLIL-YNEHKIRRSA-N -1 0 216.280 2.780 10 0 BFAERM CCCCC[C@@](O)(C(=O)[O-])c1ccccc1 ZINC000013586405 343096227 /nfs/dbraw/zinc/09/62/27/343096227.db2.gz ATFAPMGQRYMYCT-ZDUSSCGKSA-N -1 0 222.284 2.539 10 0 BFAERM O=C([O-])c1cccc(N2CCCCCC2)c1 ZINC000022688665 343140359 /nfs/dbraw/zinc/14/03/59/343140359.db2.gz QADWBVDBEKBZPX-UHFFFAOYSA-N -1 0 219.284 2.765 10 0 BFAERM Cc1cn(CCCC(=O)[O-])c2ccccc12 ZINC000037117058 343143791 /nfs/dbraw/zinc/14/37/91/343143791.db2.gz BMYCJSPWUWTJGH-UHFFFAOYSA-N -1 0 217.268 2.815 10 0 BFAERM C=C(C(=O)[O-])c1ccc2c(c1)C[C@@H](CC)C2 ZINC000238315380 343255438 /nfs/dbraw/zinc/25/54/38/343255438.db2.gz XOOQCHWKSOUIDI-JTQLQIEISA-N -1 0 216.280 2.909 10 0 BFAERM CC1(C)CCc2cc(/C=C/C(=O)[O-])ccc2O1 ZINC000015119501 343262969 /nfs/dbraw/zinc/26/29/69/343262969.db2.gz CRUHYIAGEXBWKH-GQCTYLIASA-N -1 0 232.279 2.888 10 0 BFAERM Cc1cccc(C[C@@H](C(=O)[O-])c2nccs2)c1 ZINC000019683043 187252677 /nfs/dbraw/zinc/25/26/77/187252677.db2.gz MOQBHXJDQDEXOY-LLVKDONJSA-N -1 0 247.319 2.862 10 0 BFAERM CC(C)COC(=O)Nc1ccccc1C(=O)[O-] ZINC000019816008 187252737 /nfs/dbraw/zinc/25/27/37/187252737.db2.gz QKDQZHYWOFDFOC-UHFFFAOYSA-N -1 0 237.255 2.589 10 0 BFAERM CC(C)(CCCOc1ccccc1)C(=O)[O-] ZINC000034224095 343266875 /nfs/dbraw/zinc/26/68/75/343266875.db2.gz FUFATRBSADPRBX-UHFFFAOYSA-N -1 0 222.284 2.956 10 0 BFAERM CCc1cccc(Br)c1C(=O)[O-] ZINC000060232446 343268491 /nfs/dbraw/zinc/26/84/91/343268491.db2.gz IDKZJPBCKDVGKD-UHFFFAOYSA-N -1 0 229.073 2.710 10 0 BFAERM O=C([O-])/C=C/c1cc(OC(F)F)ccc1F ZINC000309335765 343293830 /nfs/dbraw/zinc/29/38/30/343293830.db2.gz ZUYUCWDPCRGUSS-DAFODLJHSA-N -1 0 232.157 2.525 10 0 BFAERM O=C([O-])c1nc2c(cccc2OC(F)F)s1 ZINC000309400856 343355685 /nfs/dbraw/zinc/35/56/85/343355685.db2.gz SRIGBRGCOBGJTO-UHFFFAOYSA-N -1 0 245.206 2.596 10 0 BFAERM CC(C)(CCOc1ccc(F)cc1F)C(=O)[O-] ZINC000041290026 187265109 /nfs/dbraw/zinc/26/51/09/187265109.db2.gz SNMWVALVYPLQHU-UHFFFAOYSA-N -1 0 244.237 2.845 10 0 BFAERM O=C([O-])c1ccc(Cl)nc1NC1CCCC1 ZINC000071025919 343588023 /nfs/dbraw/zinc/58/80/23/343588023.db2.gz MFDWUARAJOECKT-UHFFFAOYSA-N -1 0 240.690 2.788 10 0 BFAERM C/C(=C/c1cncc2ccccc12)C(=O)[O-] ZINC000083255608 187267023 /nfs/dbraw/zinc/26/70/23/187267023.db2.gz KXWOTDXSZIWLHK-TWGQIWQCSA-N -1 0 213.236 2.723 10 0 BFAERM CCCCC/C=C/CC[C@@H](O)CC(=O)[O-] ZINC000083329412 187267234 /nfs/dbraw/zinc/26/72/34/187267234.db2.gz PCZWZQDPYMZGMC-XUIVZRPNSA-N -1 0 214.305 2.739 10 0 BFAERM C[C@@H](CC(=O)[O-])c1ccc(Cl)s1 ZINC000036140742 343684856 /nfs/dbraw/zinc/68/48/56/343684856.db2.gz BTTCCNDMTJCRNR-YFKPBYRVSA-N -1 0 204.678 2.980 10 0 BFAERM CC(C)[C@@](C)(Nc1ccccc1)C(=O)[O-] ZINC000052883762 187271411 /nfs/dbraw/zinc/27/14/11/187271411.db2.gz JUZFDUVVFQAOLV-GFCCVEGCSA-N -1 0 207.273 2.598 10 0 BFAERM C[C@H](Cn1cccc1C(=O)[O-])c1ccccc1 ZINC000131554290 343788415 /nfs/dbraw/zinc/78/84/15/343788415.db2.gz KKNDZDUNEMTHRM-LLVKDONJSA-N -1 0 229.279 2.990 10 0 BFAERM Cc1nc(=O)c2sc3c(cccc3F)c2[n-]1 ZINC000409423407 343815334 /nfs/dbraw/zinc/81/53/34/343815334.db2.gz QSAAIIQKCMUZGN-UHFFFAOYSA-N -1 0 234.255 2.585 10 0 BFAERM C[C@@]1(C(=O)[O-])[C@@H](c2ccccc2)C1(F)F ZINC000409433559 343829127 /nfs/dbraw/zinc/82/91/27/343829127.db2.gz SOWSYTPUFUKOJN-SCZZXKLOSA-N -1 0 212.195 2.510 10 0 BFAERM CC(C)N(C)c1cc(Cl)ccc1C(=O)[O-] ZINC000062787521 346989723 /nfs/dbraw/zinc/98/97/23/346989723.db2.gz MMPCBGUQWUIIIV-UHFFFAOYSA-N -1 0 227.691 2.883 10 0 BFAERM O=C([O-])c1cn(CC2CC2)nc1-c1cccs1 ZINC000409437507 343843760 /nfs/dbraw/zinc/84/37/60/343843760.db2.gz HJHHEGKKIHWVOH-UHFFFAOYSA-N -1 0 248.307 2.720 10 0 BFAERM CC[C@@H](C)c1cc(C(=O)[O-])nc(C2CC2)n1 ZINC000409438732 343845480 /nfs/dbraw/zinc/84/54/80/343845480.db2.gz OBFHTKMUYDMNDM-SSDOTTSWSA-N -1 0 220.272 2.566 10 0 BFAERM CC(C)(C)Cc1cc(C(=O)[O-])nc(C2CC2)n1 ZINC000409437966 343849193 /nfs/dbraw/zinc/84/91/93/343849193.db2.gz JRKNQAILXRDWKJ-UHFFFAOYSA-N -1 0 234.299 2.641 10 0 BFAERM CCOC(=O)C=C([O-])c1cccc(Cl)c1C ZINC000145304103 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C[C@@H]1C[C@H](C)C[C@@](C(=O)[O-])([C@@H]2CCCO2)C1 ZINC000725255079 538049933 /nfs/dbraw/zinc/04/99/33/538049933.db2.gz QNYVSGLRCALKDZ-NOHGZBONSA-N -1 0 226.316 2.693 10 0 BFAERM CC[C@H](C)n1nnc(C(=O)[O-])c1C1CCCC1 ZINC000725255675 538053121 /nfs/dbraw/zinc/05/31/21/538053121.db2.gz HVNSLMZOHDWDIC-QMMMGPOBSA-N -1 0 237.303 2.605 10 0 BFAERM Cc1nc2c(cccc2C(=O)[O-])n1CC(C)C ZINC000083254278 180062718 /nfs/dbraw/zinc/06/27/18/180062718.db2.gz LIUUYKSCAZKRFP-UHFFFAOYSA-N -1 0 232.283 2.699 10 0 BFAERM Cc1nc2c(cc(Cl)c([O-])c2Cl)[nH]1 ZINC000075627153 180065008 /nfs/dbraw/zinc/06/50/08/180065008.db2.gz BUCBENHRMRPUDZ-UHFFFAOYSA-N -1 0 217.055 2.884 10 0 BFAERM Cc1ncc(COc2ccc(C(=O)[O-])cc2)s1 ZINC000062336528 180160921 /nfs/dbraw/zinc/16/09/21/180160921.db2.gz RIQGYGKYXAHXPT-UHFFFAOYSA-N -1 0 249.291 2.729 10 0 BFAERM CC(C(=O)C1CCC1)=C([O-])c1cccs1 ZINC000725258437 538075291 /nfs/dbraw/zinc/07/52/91/538075291.db2.gz ZAQSNWKYDNWPFN-MRVPVSSYSA-N -1 0 222.309 2.936 10 0 BFAERM Cc1cc2c(cc1Cl)C[C@H](C(=O)[O-])[C@@H](C)O2 ZINC000725259568 538079888 /nfs/dbraw/zinc/07/98/88/538079888.db2.gz GSSAZDVWEJVGSX-APPZFPTMSA-N -1 0 240.686 2.673 10 0 BFAERM CC[C@H]1Oc2cc(C)c(C)cc2C[C@H]1C(=O)[O-] ZINC000725260586 538083811 /nfs/dbraw/zinc/08/38/11/538083811.db2.gz TVWNEBISQYQOCJ-VXGBXAGGSA-N -1 0 234.295 2.718 10 0 BFAERM O=c1nc(-c2ccc(Cl)cc2Cl)[n-]o1 ZINC000037926811 350291965 /nfs/dbraw/zinc/29/19/65/350291965.db2.gz XRERBJVNUCUAKU-UHFFFAOYSA-N -1 0 231.038 2.749 10 0 BFAERM O=c1cc(Cl)cc2[nH][n-]c(Cl)c1-2 ZINC000014984179 350440733 /nfs/dbraw/zinc/44/07/33/350440733.db2.gz OGIHXPNQJKMBTR-UHFFFAOYSA-N -1 0 203.028 2.575 10 0 BFAERM C=C(C(=O)[O-])[C@H]1CCCc2ccccc21 ZINC000034585940 350471741 /nfs/dbraw/zinc/47/17/41/350471741.db2.gz NSUOBFBJTAZGRB-LLVKDONJSA-N -1 0 202.253 2.747 10 0 BFAERM O=C([O-])c1n[nH]c2cc(Cl)cc(Cl)c21 ZINC000014984612 350472873 /nfs/dbraw/zinc/47/28/73/350472873.db2.gz WOZHSPNLKJFNNE-UHFFFAOYSA-N -1 0 231.038 2.568 10 0 BFAERM CCC1CC(C(=O)[O-])(c2ccccc2)C1 ZINC000083161664 538093903 /nfs/dbraw/zinc/09/39/03/538093903.db2.gz BLLCDZNIWRVGFQ-UHFFFAOYSA-N -1 0 204.269 2.829 10 0 BFAERM Cc1nn(CCC(C)(C)C)c(C)c1C(=O)[O-] ZINC000049255236 180387470 /nfs/dbraw/zinc/38/74/70/180387470.db2.gz RTKHCRZNEPKNKN-UHFFFAOYSA-N -1 0 224.304 2.634 10 0 BFAERM CCc1[nH]c(-c2ccccc2)cc1C(=O)[O-] ZINC000083207250 538097891 /nfs/dbraw/zinc/09/78/91/538097891.db2.gz PGJVVRWQDUXJER-UHFFFAOYSA-N -1 0 215.252 2.942 10 0 BFAERM Nc1ccccc1[C@H]1CCCN(C(=O)[O-])CC1 ZINC000616601450 350782174 /nfs/dbraw/zinc/78/21/74/350782174.db2.gz LPAGDRADAPQRRN-JTQLQIEISA-N -1 0 234.299 2.516 10 0 BFAERM CNc1cccc([C@@H]2CCCN2C(=O)[O-])c1 ZINC000616606714 350798229 /nfs/dbraw/zinc/79/82/29/350798229.db2.gz IQGRIPFCXCQBFU-NSHDSACASA-N -1 0 220.272 2.543 10 0 BFAERM CNc1ccc([C@@H]2CCCN2C(=O)[O-])cc1 ZINC000616607120 350800173 /nfs/dbraw/zinc/80/01/73/350800173.db2.gz KBULBZRSPMLBKK-NSHDSACASA-N -1 0 220.272 2.543 10 0 BFAERM 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351361942 /nfs/dbraw/zinc/36/19/42/351361942.db2.gz ASZHDKQXAWZPCM-UHFFFAOYSA-N -1 0 244.294 2.778 10 0 BFAERM Fc1cc(F)c(OC(F)F)cc1[S-] ZINC000307055378 351455042 /nfs/dbraw/zinc/45/50/42/351455042.db2.gz TVYDLGBMYQBXNM-UHFFFAOYSA-N -1 0 212.167 2.855 10 0 BFAERM Cc1ccc(/C=C/C(=O)[O-])c(Cl)c1F ZINC000307054827 351455349 /nfs/dbraw/zinc/45/53/49/351455349.db2.gz RYKKKIUYPXCRHE-SNAWJCMRSA-N -1 0 214.623 2.885 10 0 BFAERM O=C([O-])[C@@H]1CC(F)(F)c2cc(Cl)ccc2O1 ZINC000606303987 351561985 /nfs/dbraw/zinc/56/19/85/351561985.db2.gz KWUFCLKDDARCOG-QMMMGPOBSA-N -1 0 248.612 2.668 10 0 BFAERM Cn1cc(C(=O)[O-])c2c1cccc2Cl ZINC000083289557 180635673 /nfs/dbraw/zinc/63/56/73/180635673.db2.gz IJDMBARJSMNONN-UHFFFAOYSA-N -1 0 209.632 2.530 10 0 BFAERM FC1(F)CCCC[C@@H]1c1n[n-]c(=S)o1 ZINC000307238949 351729171 /nfs/dbraw/zinc/72/91/71/351729171.db2.gz ZXSXIFLNRRKLJI-RXMQYKEDSA-N -1 0 220.244 2.651 10 0 BFAERM C=C(C(=O)[O-])c1cc(Br)cs1 ZINC000071536649 187615413 /nfs/dbraw/zinc/61/54/13/187615413.db2.gz 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/nfs/dbraw/zinc/09/58/47/361095847.db2.gz HVGQNHJQTCXJDS-UHFFFAOYSA-N -1 0 247.077 2.739 10 0 BFAERM Cc1ccc(N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000041049530 361190982 /nfs/dbraw/zinc/19/09/82/361190982.db2.gz AJWAECPVBMQFSX-LLVKDONJSA-N -1 0 207.273 2.516 10 0 BFAERM CC(C)[C@H](C(=O)[O-])c1cc(F)cc(F)c1 ZINC000041227496 361462571 /nfs/dbraw/zinc/46/25/71/361462571.db2.gz ZHCJNRHKVNABIR-JTQLQIEISA-N -1 0 214.211 2.789 10 0 BFAERM CCCCCOCc1ccc(C(=O)[O-])o1 ZINC000007261404 361574462 /nfs/dbraw/zinc/57/44/62/361574462.db2.gz HMWFUTNNJPOZON-UHFFFAOYSA-N -1 0 212.245 2.685 10 0 BFAERM C[C@@H]1CCCCN1c1ccc(C(=O)[O-])s1 ZINC000070609493 361615900 /nfs/dbraw/zinc/61/59/00/361615900.db2.gz YAUMGXASXZCEMZ-MRVPVSSYSA-N -1 0 225.313 2.825 10 0 BFAERM CCC[C@H](Cc1ccc(OC)cc1)C(=O)[O-] ZINC000037462437 364046624 /nfs/dbraw/zinc/04/66/24/364046624.db2.gz TZWTXDNNVCCKOO-LLVKDONJSA-N -1 0 222.284 2.739 10 0 BFAERM C[C@@H]1Oc2c(F)cc(Cl)cc2C[C@H]1C(=O)[O-] ZINC000725260122 541334740 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/nfs/dbraw/zinc/40/98/65/368409865.db2.gz FPGQFBGMKKARSG-OQLLNIDSSA-N -1 0 226.235 2.530 10 0 BFAERM C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccco2)cc1 ZINC000000005219 368473797 /nfs/dbraw/zinc/47/37/97/368473797.db2.gz ITJUVDBADHDNPU-VIFPVBQESA-N -1 0 244.246 2.699 10 0 investigational BFAERM C[C@](C(=O)[O-])(c1ccccc1)c1ccc(O)cc1 ZINC000034316299 368788094 /nfs/dbraw/zinc/78/80/94/368788094.db2.gz QOJHDHHYQPUGJG-HNNXBMFYSA-N -1 0 242.274 2.783 10 0 BFAERM O=C([O-])c1cccc(O)c1-c1ccccc1 ZINC000114249332 368931800 /nfs/dbraw/zinc/93/18/00/368931800.db2.gz DSUYDXCCZCHMQF-UHFFFAOYSA-N -1 0 214.220 2.757 10 0 BFAERM O=C([O-])c1cc2c(ccn2Cc2ccccc2)[nH]1 ZINC000115643628 369004215 /nfs/dbraw/zinc/00/42/15/369004215.db2.gz RORQKWXGJVJJRX-UHFFFAOYSA-N -1 0 240.262 2.716 10 0 BFAERM O=C([O-])CC1=CCCCc2ccccc21 ZINC000005776352 369030372 /nfs/dbraw/zinc/03/03/72/369030372.db2.gz RCMLYEIGIGCQOT-UHFFFAOYSA-N -1 0 202.253 2.881 10 0 BFAERM Nc1cc(Cl)ccc1SC/C=C/C(=O)[O-] ZINC000051858996 181685196 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/nfs/dbraw/zinc/53/10/25/372531025.db2.gz USPOTJUIFKQKGX-YVMONPNESA-N -1 0 200.596 2.735 10 0 BFAERM Cc1sc2nc(C)c(C(=O)[O-])c(N)c2c1C ZINC000008548675 372756407 /nfs/dbraw/zinc/75/64/07/372756407.db2.gz OEYJEQDPWMZKNV-UHFFFAOYSA-N -1 0 236.296 2.502 10 0 BFAERM CC(C)n1c(C(=O)[O-])cc2ccccc21 ZINC000038996894 372840423 /nfs/dbraw/zinc/84/04/23/372840423.db2.gz NBOUNDSWCDROJG-UHFFFAOYSA-N -1 0 203.241 2.920 10 0 BFAERM CC(C)CCNc1ccccc1C(=O)[O-] ZINC000008703076 372859590 /nfs/dbraw/zinc/85/95/90/372859590.db2.gz YZYDFHZMFSHWQG-UHFFFAOYSA-N -1 0 207.273 2.843 10 0 BFAERM COc1cccc2cc(C(=O)[O-])ccc21 ZINC000039366313 372957085 /nfs/dbraw/zinc/95/70/85/372957085.db2.gz QDECJNWVPYZYIP-UHFFFAOYSA-N -1 0 202.209 2.547 10 0 BFAERM CCc1c(F)ccc(C(=O)[O-])c1Cl ZINC000142378487 373225590 /nfs/dbraw/zinc/22/55/90/373225590.db2.gz GYNFZCNPXQFRRT-UHFFFAOYSA-N -1 0 202.612 2.740 10 0 BFAERM C[C@H](C(=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000040740292 373671843 /nfs/dbraw/zinc/67/18/43/373671843.db2.gz JJOIGVWVISBUAZ-SEOMOHDOSA-N -1 0 208.301 2.924 10 0 BFAERM Cc1cc(C)c(CC(=O)[O-])c(OC(F)F)c1 ZINC000142852644 374105922 /nfs/dbraw/zinc/10/59/22/374105922.db2.gz SIGUZHYDQNYRIP-UHFFFAOYSA-N -1 0 230.210 2.532 10 0 BFAERM O=C([O-])[C@H](F)c1ccc(Cl)cc1F ZINC000071613047 374280444 /nfs/dbraw/zinc/28/04/44/374280444.db2.gz JQVDRKBXJDNYGG-SSDOTTSWSA-N -1 0 206.575 2.574 10 0 BFAERM O=C([O-])/C=C/COc1ccc2c(c1)CCCC2 ZINC000041258672 182411008 /nfs/dbraw/zinc/41/10/08/182411008.db2.gz KEGMTVWNEPOGBJ-ZZXKWVIFSA-N -1 0 232.279 2.585 10 0 BFAERM O=C([O-])/C=C/c1ccc(COCC2CC2)cc1 ZINC000049627602 182412171 /nfs/dbraw/zinc/41/21/71/182412171.db2.gz IQYRTTPZGLICLW-BQYQJAHWSA-N -1 0 232.279 2.711 10 0 BFAERM O=C([O-])C1(Nc2nccs2)CCCCCC1 ZINC000041033285 182423937 /nfs/dbraw/zinc/42/39/37/182423937.db2.gz UUZXLTPQSJCNCM-UHFFFAOYSA-N -1 0 240.328 2.733 10 0 BFAERM O=C([O-])C1(c2cc(Br)cs2)CC1 ZINC000071561427 182424998 /nfs/dbraw/zinc/42/49/98/182424998.db2.gz HTRNQRUGPXCDRR-UHFFFAOYSA-N -1 0 247.113 2.627 10 0 BFAERM O=C([O-])C1(c2cccc(O)c2)CCCCC1 ZINC000083015399 182426075 /nfs/dbraw/zinc/42/60/75/182426075.db2.gz ISOZIFVRFHYVOK-UHFFFAOYSA-N -1 0 220.268 2.679 10 0 BFAERM O=C([O-])CCCCOc1ccc2ncccc2c1 ZINC000041292296 182438345 /nfs/dbraw/zinc/43/83/45/182438345.db2.gz DPIHLYIYTQLSKN-UHFFFAOYSA-N -1 0 245.278 2.869 10 0 BFAERM O=C([O-])CCCCCCc1cccnc1 ZINC000036242119 182437466 /nfs/dbraw/zinc/43/74/66/182437466.db2.gz RPFSFDODRVAIGQ-UHFFFAOYSA-N -1 0 207.273 2.659 10 0 BFAERM O=C([O-])CCCn1ccc2cc(F)ccc21 ZINC000075234224 182443695 /nfs/dbraw/zinc/44/36/95/182443695.db2.gz LVBRCJCYDWGLFD-UHFFFAOYSA-N -1 0 221.231 2.645 10 0 BFAERM O=C([O-])CCNc1cccc2ccccc21 ZINC000020376291 182448856 /nfs/dbraw/zinc/44/88/56/182448856.db2.gz WAALMSYGFMMLHS-UHFFFAOYSA-N -1 0 215.252 2.726 10 0 BFAERM O=C([O-])CCCc1ccc2ccccc2n1 ZINC000001654194 182441660 /nfs/dbraw/zinc/44/16/60/182441660.db2.gz OLJDCUNTSCQLQR-UHFFFAOYSA-N -1 0 215.252 2.642 10 0 BFAERM O=C([O-])C[C@H](c1ccccc1)c1ccncc1 ZINC000034521416 182483117 /nfs/dbraw/zinc/48/31/17/182483117.db2.gz SGUAWTIYFQVISX-CYBMUJFWSA-N -1 0 227.263 2.688 10 0 BFAERM O=C([O-])[C@@H]1CCc2cc(Cl)ccc2C1 ZINC000057939123 182516991 /nfs/dbraw/zinc/51/69/91/182516991.db2.gz LMUXWYYOPHTWOG-SECBINFHSA-N -1 0 210.660 2.530 10 0 BFAERM O=C([O-])[C@@H](Nc1cccc(Cl)c1)C1CC1 ZINC000041047519 182502706 /nfs/dbraw/zinc/50/27/06/182502706.db2.gz VFPKVRMLESOCGG-JTQLQIEISA-N -1 0 225.675 2.615 10 0 BFAERM O=C([O-])c1cc(-c2ccccc2CO)ccc1F ZINC000065349871 182551530 /nfs/dbraw/zinc/55/15/30/182551530.db2.gz NXIPRCXAVGSPPM-UHFFFAOYSA-N -1 0 246.237 2.683 10 0 BFAERM O=C([O-])c1cc(SCc2ccco2)ccn1 ZINC000036896466 182559257 /nfs/dbraw/zinc/55/92/57/182559257.db2.gz NUYWLXAENRGOGY-UHFFFAOYSA-N -1 0 235.264 2.665 10 0 BFAERM O=C([O-])c1cc(F)ccc1-c1ccccc1O ZINC000065349536 182556067 /nfs/dbraw/zinc/55/60/67/182556067.db2.gz YLKRACIRUZKIKD-UHFFFAOYSA-N -1 0 232.210 2.897 10 0 BFAERM O=C([O-])c1ccc(N2CCCCCC2)c(F)c1 ZINC000020079849 182567898 /nfs/dbraw/zinc/56/78/98/182567898.db2.gz ULILQKQEMVEAJI-UHFFFAOYSA-N -1 0 237.274 2.904 10 0 BFAERM O=C([O-])c1ccc(NCc2ccc(F)cc2)nc1 ZINC000019845076 182569437 /nfs/dbraw/zinc/56/94/37/182569437.db2.gz YGTYKEJHILHPTP-UHFFFAOYSA-N -1 0 246.241 2.531 10 0 BFAERM O=C([O-])c1ccc(N[C@@H]2CCCSC2)cc1 ZINC000061572714 182569861 /nfs/dbraw/zinc/56/98/61/182569861.db2.gz RFGFYEGTDAHVSQ-LLVKDONJSA-N -1 0 237.324 2.692 10 0 BFAERM O=C([O-])c1ccc(-c2ccccc2F)cc1O ZINC000047206887 182562044 /nfs/dbraw/zinc/56/20/44/182562044.db2.gz KSGIZBNYLRWRGA-UHFFFAOYSA-N -1 0 232.210 2.897 10 0 BFAERM O=C([O-])c1cccn1[C@@H]1CCc2ccccc2C1 ZINC000051633658 182583233 /nfs/dbraw/zinc/58/32/33/182583233.db2.gz OKKYEIKHOKEDOR-CYBMUJFWSA-N -1 0 241.290 2.916 10 0 BFAERM O=C([O-])c1cccn1Cc1cccc(Cl)c1 ZINC000000259677 182584055 /nfs/dbraw/zinc/58/40/55/182584055.db2.gz VPTUTBZAHHDMAA-UHFFFAOYSA-N -1 0 235.670 2.888 10 0 in-vitro BFAERM O=C([O-])c1csc([C@@H]2CC=CCC2)n1 ZINC000083345826 182594790 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977402665 /nfs/dbraw/zinc/40/26/65/977402665.db2.gz KJKPODARFLLZKC-VXNVDRBHSA-N -1 0 223.247 2.592 10 0 BFAERM CO[C@H]1C[C@@H](CNc2ccc(C(=O)[O-])cc2C)C1 ZINC000708574670 977438215 /nfs/dbraw/zinc/43/82/15/977438215.db2.gz KXRZPQNGCRLUJI-KLPPZKSPSA-N -1 0 249.310 2.530 10 0 BFAERM C=C/C=C/CCSCC(C)(C)C(=O)[O-] ZINC000713761477 977658195 /nfs/dbraw/zinc/65/81/95/977658195.db2.gz WXZYVJFBORDIIL-AATRIKPKSA-N -1 0 214.330 2.963 10 0 BFAERM Cc1coc(CN[C@@H](C(=O)[O-])c2ccccc2)c1 ZINC000718060341 977938839 /nfs/dbraw/zinc/93/88/39/977938839.db2.gz ZGCFENVIXSBJHK-CYBMUJFWSA-N -1 0 245.278 2.504 10 0 BFAERM C[C@@H](SCc1scnc1Cl)C(=O)[O-] ZINC000721979676 978131624 /nfs/dbraw/zinc/13/16/24/978131624.db2.gz WNQBWNJOLNZCSO-SCSAIBSYSA-N -1 0 237.733 2.503 10 0 BFAERM Cc1cc(OC[C@@H]2C[C@H]2C)c(C(=O)[O-])s1 ZINC000722575618 978146455 /nfs/dbraw/zinc/14/64/55/978146455.db2.gz YTEFXWOKDNXSRR-SVRRBLITSA-N -1 0 226.297 2.790 10 0 BFAERM CC[C@@H]1C[C@H]1CN1CCc2ccc(C(=O)[O-])cc21 ZINC000723059786 978170454 /nfs/dbraw/zinc/17/04/54/978170454.db2.gz IKDMHFKEKJPBJR-MFKMUULPSA-N -1 0 245.322 2.793 10 0 BFAERM CC1(C)CC(COc2cccnc2C(=O)[O-])C1 ZINC000723541053 978213201 /nfs/dbraw/zinc/21/32/01/978213201.db2.gz YNZMQVDWFRAIOP-UHFFFAOYSA-N -1 0 235.283 2.595 10 0 BFAERM