smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000000088375 342673801 /nfs/dbraw/zinc/67/38/01/342673801.db2.gz APBQKTQKFFYBES-CMDGGOBGSA-N -1 0 232.279 2.808 50 30 BFEARM O=C([O-])c1ccc(/N=C/c2cccnc2)cc1 ZINC000000040912 342671082 /nfs/dbraw/zinc/67/10/82/342671082.db2.gz AUWGKVCETDCGDW-OQLLNIDSSA-N -1 0 226.235 2.530 50 30 BFEARM CCCCCCCc1nn2c([n-]1)nc(C)cc2=O ZINC000002854323 342727610 /nfs/dbraw/zinc/72/76/10/342727610.db2.gz DNFQLHWAWFIFBB-UHFFFAOYSA-N -1 0 248.330 2.651 50 30 BFEARM CCc1n[n-]c(=S)n1N=Cc1ccc(C)cc1 ZINC000006519861 342778950 /nfs/dbraw/zinc/77/89/50/342778950.db2.gz GFQJERMWCNYKNC-MDWZMJQESA-N -1 0 246.339 2.694 50 30 BFEARM O=C([O-])c1ccccc1/N=C/c1ccccc1O ZINC000012375300 342850412 /nfs/dbraw/zinc/85/04/12/342850412.db2.gz AMNAGEKFWSNOTE-OQLLNIDSSA-N -1 0 241.246 2.841 50 30 BFEARM CC(C)(C)c1cc(C#N)cc(C(=O)[O-])c1 ZINC000042689524 187266528 /nfs/dbraw/zinc/26/65/28/187266528.db2.gz XPKGPEUHQNUSRA-UHFFFAOYSA-N -1 0 203.241 2.554 50 30 BFEARM O=C([O-])c1ccc(C#Cc2ccccc2)cc1 ZINC000004299335 187364018 /nfs/dbraw/zinc/36/40/18/187364018.db2.gz OGZUGPOTBGMCLE-UHFFFAOYSA-N -1 0 222.243 2.785 50 30 BFEARM C/C(=N\[O-])c1cc2cc(Cl)ccc2oc1=O ZINC000005601156 346279684 /nfs/dbraw/zinc/27/96/84/346279684.db2.gz BJEKKYSRZFAYEN-AWNIVKPZSA-N -1 0 237.642 2.645 50 30 BFEARM C=CCn1c(C(=O)[O-])cc2ccccc21 ZINC000020074707 188231685 /nfs/dbraw/zinc/23/16/85/188231685.db2.gz MTSNBWAZEVRORN-UHFFFAOYSA-N -1 0 201.225 2.526 50 30 BFEARM N#CC=C([O-])N=Cc1ccc(Cl)cc1Cl ZINC000000231377 181032941 /nfs/dbraw/zinc/03/29/41/181032941.db2.gz SQHPPNIRQGDALX-MKMNVTDBSA-N -1 0 241.077 2.853 50 30 BFEARM N#Cc1cc(-c2cccc(Cl)c2)c[n-]c1=O ZINC000008656617 181080506 /nfs/dbraw/zinc/08/05/06/181080506.db2.gz DBJFQRXFABBYJM-UHFFFAOYSA-N -1 0 230.654 2.567 50 30 BFEARM [O-]N=C(Cl)c1ccc(Br)cc1 ZINC000387834865 357346732 /nfs/dbraw/zinc/34/67/32/357346732.db2.gz ZOPFQZFNZNMZEF-UHFFFAOYSA-N -1 0 234.480 2.824 50 30 BFEARM CC(C)c1ccc(C(=O)CC(=O)C(=O)[O-])cc1 ZINC000100487270 384856022 /nfs/dbraw/zinc/85/60/22/384856022.db2.gz UEYHNQAXISOQJF-GHXNOFRVSA-N -1 0 234.251 2.519 50 30 BFEARM O=C(/C=C\c1cccnc1)c1ccc(F)cc1[O-] ZINC000169619604 385415257 /nfs/dbraw/zinc/41/52/57/385415257.db2.gz CWEGKILUODMLJC-UTCJRWHESA-N -1 0 243.237 2.822 50 30 BFEARM COc1ccc2nc(/C(C)=N/[O-])sc2c1 ZINC000004980775 175227073 /nfs/dbraw/zinc/22/70/73/175227073.db2.gz SNFVBTFQFXSCRD-WUXMJOGZSA-N -1 0 222.269 2.503 50 30 BFEARM CC(C)Cc1ccc(C([O-])=CC=O)cc1 ZINC000101836633 582458330 /nfs/dbraw/zinc/45/83/30/582458330.db2.gz QOBHAPOOFMFVMU-UHFFFAOYSA-N -1 0 204.269 2.657 50 30 BFEARM CC(C)(C)c1ccc(C([O-])=CC=O)cc1 ZINC000101644275 582458224 /nfs/dbraw/zinc/45/82/24/582458224.db2.gz GGZAWBIVGRITPP-UHFFFAOYSA-N -1 0 204.269 2.756 50 30 BFEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1CCC#N ZINC000100163456 178348324 /nfs/dbraw/zinc/34/83/24/178348324.db2.gz SNSRMSZGNYDNFN-UHFFFAOYSA-N -1 0 241.294 2.651 50 30 BFEARM Cc1ccc(C=NNc2cccc(C(=O)[O-])c2)o1 ZINC000003909662 178357026 /nfs/dbraw/zinc/35/70/26/178357026.db2.gz TUEHVQKDZAWWJV-RIYZIHGNSA-N -1 0 244.250 2.732 50 30 BFEARM CC(C)(C)C1=CC([O-])=C(C(C)(C)C)C(=O)C1=O ZINC000004786286 342752122 /nfs/dbraw/zinc/75/21/22/342752122.db2.gz OIBNNHWXRCJHCI-UHFFFAOYSA-N -1 0 236.311 2.969 50 30 BFEARM C=C(Br)CCCCCC(=O)[O-] ZINC000002579545 187299174 /nfs/dbraw/zinc/29/91/74/187299174.db2.gz RDWFNHQYPDTHSM-UHFFFAOYSA-N -1 0 221.094 2.930 50 30 BFEARM COc1cccc(C(=O)C=C([O-])C(F)(F)F)c1 ZINC000100244391 187301121 /nfs/dbraw/zinc/30/11/21/187301121.db2.gz YBNNPZXUQRORMU-UXBLZVDNSA-N -1 0 246.184 2.882 50 30 BFEARM C=CCOc1ccc(Cl)cc1C(=O)[O-] ZINC000002210732 187712942 /nfs/dbraw/zinc/71/29/42/187712942.db2.gz XAJFEVFAVBYSQP-UHFFFAOYSA-N -1 0 212.632 2.603 50 30 BFEARM N#Cc1cc(Cl)c(C(=O)[O-])c(Cl)c1 ZINC000077027067 181085841 /nfs/dbraw/zinc/08/58/41/181085841.db2.gz RABGVNSIHQKYAS-UHFFFAOYSA-N -1 0 216.023 2.563 50 30 BFEARM N#Cc1cccc(-c2cccc(C(=O)[O-])c2)c1 ZINC000002528940 181133709 /nfs/dbraw/zinc/13/37/09/181133709.db2.gz BFOFVXTZGJGLES-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM N#Cc1cccc(-c2cccc(CC(=O)[O-])c2)c1 ZINC000001258047 181133802 /nfs/dbraw/zinc/13/38/02/181133802.db2.gz HMYJGENGCMXDLR-UHFFFAOYSA-N -1 0 237.258 2.852 50 30 BFEARM C=CCn1c(=S)[n-]nc1OCc1ccccc1 ZINC000006492917 355363957 /nfs/dbraw/zinc/36/39/57/355363957.db2.gz HQHVIDWGWBKEJO-UHFFFAOYSA-N -1 0 247.323 2.706 50 30 BFEARM COC=CC(O)=CC(=O)C(C)(C)C(F)(F)F ZINC000101928758 356658267 /nfs/dbraw/zinc/65/82/67/356658267.db2.gz MUCCCUFWFHLCOP-LMJRQTCTSA-N -1 0 238.205 2.746 50 30 BFEARM Cc1cc(-c2ccc(Cl)cc2)[n-]c(=O)c1C#N ZINC000002521035 363954532 /nfs/dbraw/zinc/95/45/32/363954532.db2.gz QLPLXCVOLQXNHH-UHFFFAOYSA-N -1 0 244.681 2.875 50 30 BFEARM CSc1ccc(-c2ccc(C#N)c(=O)[n-]2)cc1 ZINC000031812792 372112558 /nfs/dbraw/zinc/11/25/58/372112558.db2.gz FSIATCBNCRHVPB-UHFFFAOYSA-N -1 0 242.303 2.635 50 30 BFEARM CCCOc1ccc([C@@H](C#N)CC(=O)[O-])cc1 ZINC000002289049 169320961 /nfs/dbraw/zinc/32/09/61/169320961.db2.gz BLCPNZPMALVCGE-LLVKDONJSA-N -1 0 233.267 2.557 50 30 BFEARM CCCS(=O)(=O)[N-]C(=O)CCC1CCCC1 ZINC000096416216 169329118 /nfs/dbraw/zinc/32/91/18/169329118.db2.gz GQRBILLCQHRYNZ-UHFFFAOYSA-N -1 0 247.360 2.653 50 30 BFEARM O=C([O-])/C=C/C(=O)c1cccc(C(F)(F)F)c1 ZINC000071777529 384177118 /nfs/dbraw/zinc/17/71/18/384177118.db2.gz OTQBRQCBHQBOHF-SNAWJCMRSA-N -1 0 244.168 2.529 50 30 BFEARM [O-]/N=C(\Cl)c1ccc(Br)cc1 ZINC000071774064 384177397 /nfs/dbraw/zinc/17/73/97/384177397.db2.gz ZOPFQZFNZNMZEF-YFHOEESVSA-N -1 0 234.480 2.824 50 30 BFEARM [O-]/N=C(C(=N\O)\c1ccccc1)/c1ccccc1 ZINC000100012872 384608811 /nfs/dbraw/zinc/60/88/11/384608811.db2.gz JJZONEUCDUQVGR-VCFJNTAESA-N -1 0 240.262 2.743 50 30 BFEARM C=CCCC(=O)Nc1ccc(/C=C/C(=O)[O-])cc1 ZINC000054399769 388439134 /nfs/dbraw/zinc/43/91/34/388439134.db2.gz JAVVWZMMYFXTOP-JXMROGBWSA-N -1 0 245.278 2.689 50 30 BFEARM CCc1n[n-]c(=S)n1N=Cc1ccccc1C ZINC000005686833 171934149 /nfs/dbraw/zinc/93/41/49/171934149.db2.gz FAQXKEGLXBDZDH-MDWZMJQESA-N -1 0 246.339 2.694 50 30 BFEARM CCn1ccc(/C=C/C(=O)c2ccccc2[O-])n1 ZINC000071784712 172200446 /nfs/dbraw/zinc/20/04/46/172200446.db2.gz JMSNRFPLAGLKFH-BQYQJAHWSA-N -1 0 242.278 2.505 50 30 BFEARM O=CC=C([O-])c1c(Cl)ccc(F)c1Cl ZINC000100866982 582458151 /nfs/dbraw/zinc/45/81/51/582458151.db2.gz OWRJIOMMGWYRIQ-UHFFFAOYSA-N -1 0 235.041 2.904 50 30 BFEARM CC(C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000000402470 342686835 /nfs/dbraw/zinc/68/68/35/342686835.db2.gz UASBUFXONXNWEH-UHFFFAOYSA-N -1 0 230.263 2.924 50 30 BFEARM CCCCCCCc1c(COC)[n-][nH]c1=O ZINC000002148258 342716237 /nfs/dbraw/zinc/71/62/37/342716237.db2.gz HQZOBOLCESAPAV-UHFFFAOYSA-N -1 0 226.320 2.775 50 30 BFEARM CCCCCCCCOCCC(=O)[O-] ZINC000002166780 342787632 /nfs/dbraw/zinc/78/76/32/342787632.db2.gz HEGJNIDWGDSHDA-UHFFFAOYSA-N -1 0 202.294 2.838 50 30 BFEARM Cc1ccc(Nc2s[n-]c(=O)c2C#N)cc1 ZINC000032628043 343239015 /nfs/dbraw/zinc/23/90/15/343239015.db2.gz UUSSJTAALVYGJO-UHFFFAOYSA-N -1 0 231.280 2.772 50 30 BFEARM C=C/C(C)=C/[C@]1(C)SC(=O)C(C)=C1[O-] ZINC000053021620 187271535 /nfs/dbraw/zinc/27/15/35/187271535.db2.gz SYQNUQSGEWNWKV-MLRMMBSGSA-N -1 0 210.298 2.983 50 30 BFEARM CC/C=C(\C)C(=O)Nc1cc(C#N)ccc1[O-] ZINC000585139620 344152927 /nfs/dbraw/zinc/15/29/27/344152927.db2.gz UPSLWFQMOVYFBP-RUDMXATFSA-N -1 0 230.267 2.559 50 30 BFEARM C=C(Br)CCCCC(=O)[O-] ZINC000002579544 188327629 /nfs/dbraw/zinc/32/76/29/188327629.db2.gz VTYGQNLNJBTATD-UHFFFAOYSA-N -1 0 207.067 2.540 50 30 BFEARM N#Cc1c(=O)[n-]c(C(F)F)cc1C(F)F ZINC000012357690 181073081 /nfs/dbraw/zinc/07/30/81/181073081.db2.gz DBMUKRVWIDJSII-UHFFFAOYSA-N -1 0 220.125 2.534 50 30 BFEARM N#Cc1c(NC(=O)[O-])sc2ccccc12 ZINC000006667730 181078526 /nfs/dbraw/zinc/07/85/26/181078526.db2.gz NHSPTBRXFFFFCH-UHFFFAOYSA-N -1 0 218.237 2.863 50 30 BFEARM N#Cc1ccc(-c2cccc(Cl)c2)[n-]c1=O ZINC000031817048 181095088 /nfs/dbraw/zinc/09/50/88/181095088.db2.gz CEXONEQUNDRHAJ-UHFFFAOYSA-N -1 0 230.654 2.567 50 30 BFEARM N#Cc1ccccc1-c1cccc(C(=O)[O-])c1 ZINC000016947599 181144189 /nfs/dbraw/zinc/14/41/89/181144189.db2.gz VRVHOPQLBGJNCG-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM O=C([O-])c1cccc2c1/C(=N/O)c1ccccc1-2 ZINC000022246398 371531761 /nfs/dbraw/zinc/53/17/61/371531761.db2.gz UQMFETDKXJWZDS-FYWRMAATSA-N -1 0 239.230 2.592 50 30 BFEARM COc1c(Cl)cc(Cl)cc1/C=N/[O-] ZINC000003190650 371908526 /nfs/dbraw/zinc/90/85/26/371908526.db2.gz XUDNHMGPRVVARS-NYYWCZLTSA-N -1 0 220.055 2.810 50 30 BFEARM CC(C)C[C@H](C)S(=O)(=O)[N-]C(=O)C(C)(C)C ZINC000095396892 384363666 /nfs/dbraw/zinc/36/36/66/384363666.db2.gz BNVHMWRPHWGURO-VIFPVBQESA-N -1 0 249.376 2.753 50 30 BFEARM O=C(/C(Cl)=N/[O-])c1ccc(Cl)cc1 ZINC000100011547 384608865 /nfs/dbraw/zinc/60/88/65/384608865.db2.gz KPMRXNMLJSQAQE-FLIBITNWSA-N -1 0 218.039 2.549 50 30 BFEARM C=CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000005046589 386796764 /nfs/dbraw/zinc/79/67/64/386796764.db2.gz AMINRBAYVKLJGE-JXMROGBWSA-N -1 0 233.223 2.639 50 30 BFEARM C=CCCCOc1ccc(C(=O)[O-])cc1 ZINC000002485620 166243697 /nfs/dbraw/zinc/24/36/97/166243697.db2.gz RQQKUZDJSZVTFZ-UHFFFAOYSA-N -1 0 206.241 2.730 50 30 BFEARM CN(C)/C=C/C(=O)c1ccc2ccccc2c1[O-] ZINC000039213523 172351223 /nfs/dbraw/zinc/35/12/23/172351223.db2.gz PFYZORSHKITQJM-MDZDMXLPSA-N -1 0 241.290 2.803 50 30 BFEARM C[Si](C)(C)C#Cc1ccc(C(=O)[O-])cc1 ZINC000169807649 566420444 /nfs/dbraw/zinc/42/04/44/566420444.db2.gz GUFYYXWHDBOLBG-UHFFFAOYSA-N -1 0 218.328 2.614 50 30 BFEARM O=CC=C([O-])c1ccc(Cl)c(Cl)c1 ZINC000101835472 582458508 /nfs/dbraw/zinc/45/85/08/582458508.db2.gz SHYCTJQFLXRVQR-UHFFFAOYSA-N -1 0 217.051 2.765 50 30 BFEARM CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)C ZINC000079037121 168366743 /nfs/dbraw/zinc/36/67/43/168366743.db2.gz DRVOWFXCQPZCID-UHFFFAOYSA-N -1 0 249.376 2.755 50 30 BFEARM Cc1ccc(C=NNc2ccc(C(=O)[O-])cc2)o1 ZINC000003909660 178357031 /nfs/dbraw/zinc/35/70/31/178357031.db2.gz WHRQFJKTWGNDLB-RIYZIHGNSA-N -1 0 244.250 2.732 50 30 BFEARM Cc1ccc(C=NNc2ccccc2C(=O)[O-])o1 ZINC000011905637 178358357 /nfs/dbraw/zinc/35/83/57/178358357.db2.gz CVEIHKQOFXJFDX-RIYZIHGNSA-N -1 0 244.250 2.732 50 30 BFEARM O=C1c2cccc3cccc(c32)C([O-])=C1[N+](=O)[O-] ZINC000003138331 342730839 /nfs/dbraw/zinc/73/08/39/342730839.db2.gz AOKXKECEFQAIAD-UHFFFAOYSA-N -1 0 241.202 2.539 50 30 BFEARM CCCCOc1ccc(/C=N/O)cc1OC ZINC000011884464 342843968 /nfs/dbraw/zinc/84/39/68/342843968.db2.gz RECLEGUQTFXNDS-UKTHLTGXSA-N -1 0 223.272 2.682 50 30 BFEARM N#Cc1cccc(-c2ccc(C(=O)[O-])cc2)c1 ZINC000002528939 187246012 /nfs/dbraw/zinc/24/60/12/187246012.db2.gz ITRBFYPHDCHMCY-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM C[C@@H]([NH2+]CC1(C#N)CCC1)c1cc(F)ccc1O ZINC000585134889 344147540 /nfs/dbraw/zinc/14/75/40/344147540.db2.gz OCYKQYDRVBCHKN-SNVBAGLBSA-N -1 0 248.301 2.876 50 30 BFEARM CC(=NNc1ccccc1)C(Cl)=N[O-] ZINC000252607515 345554705 /nfs/dbraw/zinc/55/47/05/345554705.db2.gz HCEWSPXKKBQMGQ-UHFFFAOYSA-N -1 0 211.652 2.501 50 30 BFEARM CCc1n[n-]c(=S)n1N=C1CCCCC1 ZINC000005686837 346626350 /nfs/dbraw/zinc/62/63/50/346626350.db2.gz JMGDUXSNZYFSQL-UHFFFAOYSA-N -1 0 224.333 2.671 50 30 BFEARM C/C(=N\Cc1cccnc1)c1ccccc1O ZINC000100396370 191063250 /nfs/dbraw/zinc/06/32/50/191063250.db2.gz QDFCFXZCZJZGFX-LFIBNONCSA-N -1 0 226.279 2.796 50 30 BFEARM CCCCCCCCC[C@H](O)CC(=O)[O-] ZINC000002504625 168651872 /nfs/dbraw/zinc/65/18/72/168651872.db2.gz MUCMKTPAZLSKTL-NSHDSACASA-N -1 0 216.321 2.963 50 30 endogenous,in-man BFEARM N#Cc1cc(-c2ccc(Cl)cc2)c[n-]c1=O ZINC000000169102 181080407 /nfs/dbraw/zinc/08/04/07/181080407.db2.gz ZZPSWSVVNQNXJE-UHFFFAOYSA-N -1 0 230.654 2.567 50 30 BFEARM N#Cc1cc(Cl)cc(Br)c1[O-] ZINC000011962142 181086242 /nfs/dbraw/zinc/08/62/42/181086242.db2.gz JYARGJYZFXIQPF-UHFFFAOYSA-N -1 0 232.464 2.680 50 30 BFEARM N#Cc1ccc(C(F)(F)F)cc1[S-] ZINC000238569991 361153368 /nfs/dbraw/zinc/15/33/68/361153368.db2.gz NWVQXMARHDUUPL-UHFFFAOYSA-N -1 0 203.188 2.866 50 30 BFEARM Cc1c(Cl)cccc1NC(=S)C#N ZINC000000398678 369386903 /nfs/dbraw/zinc/38/69/03/369386903.db2.gz YCQMDDCAGNRHAX-UHFFFAOYSA-N -1 0 210.689 2.911 50 30 BFEARM O=C([O-])/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000002383012 205457599 /nfs/dbraw/zinc/45/75/99/205457599.db2.gz XIZWELOARFUPLO-ONEGZZNKSA-N -1 0 245.061 2.817 50 30 BFEARM CC/C(=N\[O-])c1ccccc1OC(F)F ZINC000020283392 384610622 /nfs/dbraw/zinc/61/06/22/384610622.db2.gz XJXZDQNJNZGBPN-MDWZMJQESA-N -1 0 215.199 2.876 50 30 BFEARM O=C(/C=C\c1ccoc1)c1ccccc1[O-] ZINC000035189561 386588499 /nfs/dbraw/zinc/58/84/99/386588499.db2.gz NOZAIWUVPGUEMV-WAYWQWQTSA-N -1 0 214.220 2.881 50 30 BFEARM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C#N)cc1 ZINC000022167086 177821760 /nfs/dbraw/zinc/82/17/60/177821760.db2.gz ORSXGNINDOCEIA-UHFFFAOYSA-N -1 0 240.262 2.664 50 30 BFEARM CC/C=C(/C)C(=O)Nc1cc(C#N)ccc1[O-] ZINC000095443680 167829434 /nfs/dbraw/zinc/82/94/34/167829434.db2.gz UPSLWFQMOVYFBP-WTKPLQERSA-N -1 0 230.267 2.559 50 30 BFEARM CC[C@H](NC(=O)C=CC(=O)[O-])c1ccccc1 ZINC000082068100 171217487 /nfs/dbraw/zinc/21/74/87/171217487.db2.gz BAEZIAZBAGGVTC-FBOQAHMBSA-N -1 0 233.267 2.735 50 30 BFEARM N#Cc1cccc(-c2cc(O)cc(C(=O)[O-])c2)c1 ZINC000065349637 269970409 /nfs/dbraw/zinc/97/04/09/269970409.db2.gz QYZVOMJDXIGJQH-UHFFFAOYSA-N -1 0 239.230 2.629 50 30 BFEARM CC(C)CC([O-])=C1C(=O)c2ccccc2C1=O ZINC000101996850 631906257 /nfs/dbraw/zinc/90/62/57/631906257.db2.gz XLGORMZCXDBMNV-UHFFFAOYSA-N -1 0 230.263 2.767 50 30 BFEARM Cc1ccc(C(=O)/C=C/c2cccnc2)c([O-])c1 ZINC000004172213 178369231 /nfs/dbraw/zinc/36/92/31/178369231.db2.gz QBKXAQUHFBHJQE-FNORWQNLSA-N -1 0 239.274 2.992 50 30 BFEARM O=C1c2ccccc2C([O-])=C1c1ccncc1 ZINC000000156742 342678147 /nfs/dbraw/zinc/67/81/47/342678147.db2.gz JUTDMVMGNNVIOM-UHFFFAOYSA-N -1 0 223.231 2.704 50 30 in-vitro BFEARM C/C(=N\[O-])C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000000274657 342681965 /nfs/dbraw/zinc/68/19/65/342681965.db2.gz BSOGYCPJWMOCCD-SQOGWDEMSA-N -1 0 241.331 2.841 50 30 BFEARM O=C([O-])c1ccc(NC=C2CCCCC2=O)cc1 ZINC000002833205 342727312 /nfs/dbraw/zinc/72/73/12/342727312.db2.gz PWYHWFYLCYYBNO-LUAWRHEFSA-N -1 0 245.278 2.824 50 30 BFEARM C/C(=N\O)c1cc([N+](=O)[O-])c2ccccc2c1[O-] ZINC000004951805 342754974 /nfs/dbraw/zinc/75/49/74/342754974.db2.gz AGCJGFIXPQLQTJ-NTUHNPAUSA-N -1 0 246.222 2.652 50 30 BFEARM CC(C)(C)C(=O)C=CNc1ccc(C(=O)[O-])cc1 ZINC000016322658 342909661 /nfs/dbraw/zinc/90/96/61/342909661.db2.gz JSIQBGBRGGPCIG-CMDGGOBGSA-N -1 0 247.294 2.926 50 30 BFEARM N#CCC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000000148916 187244528 /nfs/dbraw/zinc/24/45/28/187244528.db2.gz IYZQGBBCANKWMX-UHFFFAOYSA-N -1 0 229.157 2.682 50 30 BFEARM CCCCCCCCCCOS(=O)(=O)[O-] ZINC000001847701 168650533 /nfs/dbraw/zinc/65/05/33/168650533.db2.gz CSMFSDCPJHNZRY-UHFFFAOYSA-N -1 0 238.349 2.947 50 30 in-vitro BFEARM CCCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000016051927 168651189 /nfs/dbraw/zinc/65/11/89/168651189.db2.gz MUCMKTPAZLSKTL-LLVKDONJSA-N -1 0 216.321 2.963 50 30 endogenous,in-man BFEARM CC(C)=C1Oc2c(ccc(O)c2C)C1=O ZINC000040162800 188297980 /nfs/dbraw/zinc/29/79/80/188297980.db2.gz JGXZTJOAESABNX-UHFFFAOYSA-N -1 0 204.225 2.570 50 30 biogenic BFEARM N#C/C(=N\[O-])c1nc(-c2ccccc2)cs1 ZINC000018036699 181024756 /nfs/dbraw/zinc/02/47/56/181024756.db2.gz LFKRLVXIDDBPMG-NTEUORMPSA-N -1 0 229.264 2.512 50 30 BFEARM N#Cc1ccccc1-c1ccccc1C(=O)[O-] ZINC000000405763 181144231 /nfs/dbraw/zinc/14/42/31/181144231.db2.gz SSRWCQMTMKFPAZ-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM [N-]=[N+]=Nc1ccnc(-c2ccccc2[O-])n1 ZINC000075260129 356926796 /nfs/dbraw/zinc/92/67/96/356926796.db2.gz HAWOVOYRPWAZMZ-UHFFFAOYSA-N -1 0 213.200 2.791 50 30 BFEARM CCCc1ccc(-c2ccc(C#N)c(=O)[n-]2)cc1 ZINC000016676241 360424817 /nfs/dbraw/zinc/42/48/17/360424817.db2.gz YVSDQWBROXINKQ-UHFFFAOYSA-N -1 0 238.290 2.866 50 30 BFEARM N#Cc1sccc1-c1ccc(C(=O)[O-])cc1 ZINC000145172486 541511504 /nfs/dbraw/zinc/51/15/04/541511504.db2.gz BYZHJOOBAUYQDO-UHFFFAOYSA-N -1 0 229.260 2.985 50 30 BFEARM CCCCc1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000041258632 169019080 /nfs/dbraw/zinc/01/90/80/169019080.db2.gz ZUTBWIHBDNGBDF-MDZDMXLPSA-N -1 0 232.279 2.853 50 30 BFEARM C[C@H](CC(=O)[N-]S(C)(=O)=O)C1CCCCC1 ZINC000071892364 383996711 /nfs/dbraw/zinc/99/67/11/383996711.db2.gz OGUKADTVAFLVRJ-SECBINFHSA-N -1 0 247.360 2.509 50 30 BFEARM CC1(C)CC(=O)C(Br)=C([O-])C1 ZINC000003865376 384032028 /nfs/dbraw/zinc/03/20/28/384032028.db2.gz CIDBKKBIZKPHRZ-UHFFFAOYSA-N -1 0 219.078 2.540 50 30 BFEARM O=C(/C=C\c1ccccc1)c1ccc(O)cc1[O-] ZINC000013521995 384366599 /nfs/dbraw/zinc/36/65/99/384366599.db2.gz JUMSUVHHUVPSOY-TWGQIWQCSA-N -1 0 240.258 2.994 50 30 biogenic,in-vitro BFEARM O=C([O-])C[C@H]1CCC(c2ccccc2)=CC1=O ZINC000034291257 384389506 /nfs/dbraw/zinc/38/95/06/384389506.db2.gz CKQJLFJSJUIOEL-GFCCVEGCSA-N -1 0 230.263 2.524 50 30 BFEARM O=C(C=C([O-])c1cccs1)C(F)(F)F ZINC000100496915 385081892 /nfs/dbraw/zinc/08/18/92/385081892.db2.gz UGHMGUXSEYFBLC-QPJJXVBHSA-N -1 0 222.187 2.935 50 30 BFEARM O=C([O-])c1ccccc1/C=C/C(=O)c1ccc[nH]1 ZINC000005575332 385615349 /nfs/dbraw/zinc/61/53/49/385615349.db2.gz UOKIJEKXWGCFBI-BQYQJAHWSA-N -1 0 241.246 2.609 50 30 BFEARM C=CCOc1cc(OCC=C)cc(C(=O)[O-])c1 ZINC000002383809 386669658 /nfs/dbraw/zinc/66/96/58/386669658.db2.gz DYXSRNKEBQTTIB-UHFFFAOYSA-N -1 0 234.251 2.514 50 30 BFEARM O=C([O-])CCC/C(=N\O)c1c[nH]c2ccccc12 ZINC000006536155 387157324 /nfs/dbraw/zinc/15/73/24/387157324.db2.gz NRFBPSATUVFBLH-NTCAYCPXSA-N -1 0 246.266 2.601 50 30 BFEARM C=CCCC(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000054399432 388436845 /nfs/dbraw/zinc/43/68/45/388436845.db2.gz PKZPLJOSQUADKI-UHFFFAOYSA-N -1 0 233.267 2.598 50 30 BFEARM O=C(/C=C/c1cccnc1)c1cc(F)ccc1[O-] ZINC000003898234 388588366 /nfs/dbraw/zinc/58/83/66/388588366.db2.gz XOHORVWNFWLSRC-HWKANZROSA-N -1 0 243.237 2.822 50 30 BFEARM C=CCCc1cc(OC)ccc1C(=O)[O-] ZINC000002024000 166305262 /nfs/dbraw/zinc/30/52/62/166305262.db2.gz SJIUUFKNYXBKLK-UHFFFAOYSA-N -1 0 206.241 2.512 50 30 BFEARM CC1=CC(=O)C2=C(C)CC[C@H]([C@@H](C)C(=O)[O-])C=C12 ZINC000006591412 168091096 /nfs/dbraw/zinc/09/10/96/168091096.db2.gz YRMFMPDLOYHGGH-MNOVXSKESA-N -1 0 246.306 2.889 50 30 biogenic BFEARM CCn1nccc1/C=C/C(=O)c1ccccc1[O-] ZINC000071785058 172257474 /nfs/dbraw/zinc/25/74/74/172257474.db2.gz MSKBMGPPIDOJQL-BQYQJAHWSA-N -1 0 242.278 2.505 50 30 BFEARM C=CCOc1cc(Cl)c(C(=O)[O-])cc1OC ZINC000016448928 488193366 /nfs/dbraw/zinc/19/33/66/488193366.db2.gz MFVYINNGHWWNTK-UHFFFAOYSA-N -1 0 242.658 2.612 50 30 BFEARM O=C(/C=C/c1cccc(O)c1)c1ccccc1[O-] ZINC000004252550 490126300 /nfs/dbraw/zinc/12/63/00/490126300.db2.gz BLEVPIDFNNFTHJ-CMDGGOBGSA-N -1 0 240.258 2.994 50 30 biogenic,in-vitro BFEARM CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC1 ZINC000079037093 521534317 /nfs/dbraw/zinc/53/43/17/521534317.db2.gz NHMXPCXUGOUKOQ-UHFFFAOYSA-N -1 0 247.360 2.509 50 30 BFEARM CCCCCCCCCOS(=O)(=O)[O-] ZINC000002004468 342714262 /nfs/dbraw/zinc/71/42/62/342714262.db2.gz KETHQOOVMIVLCH-UHFFFAOYSA-N -1 0 224.322 2.556 50 30 BFEARM C/C(=N\O)c1cc(Cl)cc(Cl)c1[O-] ZINC000017863163 342929306 /nfs/dbraw/zinc/92/93/06/342929306.db2.gz MLCQBWLVMIMZGC-NYYWCZLTSA-N -1 0 220.055 2.897 50 30 BFEARM CSc1cc(-c2ccco2)[n-]c(=O)c1C#N ZINC000013469429 342940626 /nfs/dbraw/zinc/94/06/26/342940626.db2.gz UDZOHIGKGRQLHH-UHFFFAOYSA-N -1 0 232.264 2.641 50 30 BFEARM N#CCC(=O)c1cccc(C(F)(F)F)c1 ZINC000000128855 187244371 /nfs/dbraw/zinc/24/43/71/187244371.db2.gz GEPORLBYZLQDOB-UHFFFAOYSA-N -1 0 213.158 2.802 50 30 BFEARM O=C([O-])CN=C(c1ccccc1)c1ccccc1 ZINC000044224955 343496264 /nfs/dbraw/zinc/49/62/64/343496264.db2.gz BLOBPFFXHQZDGL-UHFFFAOYSA-N -1 0 239.274 2.609 50 30 BFEARM O=C([O-])/C=C/C(=O)c1cc(Cl)ccc1Cl ZINC000036179835 190977894 /nfs/dbraw/zinc/97/78/94/190977894.db2.gz OSXZKWDCPWCICT-ONEGZZNKSA-N -1 0 245.061 2.817 50 30 BFEARM C=CCCCC(=O)CCCCCC(=O)[O-] ZINC000003074814 187643256 /nfs/dbraw/zinc/64/32/56/187643256.db2.gz CDSFEDLMFNBDBT-UHFFFAOYSA-N -1 0 212.289 2.947 50 30 BFEARM CC(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000000153577 188272421 /nfs/dbraw/zinc/27/24/21/188272421.db2.gz RVKCMDZQHQJWAK-BQYQJAHWSA-N -1 0 218.252 2.634 50 30 BFEARM N#CCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000004552439 188276875 /nfs/dbraw/zinc/27/68/75/188276875.db2.gz ASNKZDWTBKZYKY-UHFFFAOYSA-N -1 0 241.246 2.572 50 30 BFEARM N#Cc1ccc([O-])c(-c2ccccc2O)c1 ZINC000080053616 188312346 /nfs/dbraw/zinc/31/23/46/188312346.db2.gz LMNWCJVTDSJNQX-UHFFFAOYSA-N -1 0 211.220 2.636 50 30 BFEARM N#CC=C([O-])c1cc2ccccc2s1 ZINC000042431930 181034230 /nfs/dbraw/zinc/03/42/30/181034230.db2.gz JBFQOOFQRGZKRF-UHFFFAOYSA-N -1 0 201.250 2.998 50 30 BFEARM N#Cc1ccc(-c2ccccc2Cl)[n-]c1=O ZINC000038764118 181095821 /nfs/dbraw/zinc/09/58/21/181095821.db2.gz SSTNHBXIZOZHLP-UHFFFAOYSA-N -1 0 230.654 2.979 50 30 BFEARM O=C([O-])c1ccc(N=Cc2ccccc2O)cc1 ZINC000254347356 538532276 /nfs/dbraw/zinc/53/22/76/538532276.db2.gz CZNXQJHAMQNIHB-UHFFFAOYSA-N -1 0 241.246 2.841 50 30 BFEARM CC[C@@H](C)ON=C(C)c1ccc(CC(=O)[O-])cc1 ZINC000606442209 372103421 /nfs/dbraw/zinc/10/34/21/372103421.db2.gz IIKXXEJHCJCCCM-SNVBAGLBSA-N -1 0 249.310 2.853 50 30 BFEARM O=C(/C=C/c1ccccn1)c1cccc(F)c1[O-] ZINC000036719689 383906197 /nfs/dbraw/zinc/90/61/97/383906197.db2.gz YDWCJJGWXXOVCY-BQYQJAHWSA-N -1 0 243.237 2.822 50 30 BFEARM O=C(C=C([O-])c1cccs1)C(F)(F)F ZINC000100197488 384621257 /nfs/dbraw/zinc/62/12/57/384621257.db2.gz UGHMGUXSEYFBLC-DAXSKMNVSA-N -1 0 222.187 2.935 50 30 in-vitro BFEARM [O-]/N=C(/Cl)c1ccc(Br)cc1 ZINC000101922280 384692836 /nfs/dbraw/zinc/69/28/36/384692836.db2.gz ZOPFQZFNZNMZEF-JXMROGBWSA-N -1 0 234.480 2.824 50 30 BFEARM C=CCOc1ccc(C(=O)[O-])cc1Cl ZINC000015014286 388397915 /nfs/dbraw/zinc/39/79/15/388397915.db2.gz HTGLHHTUDXADCW-UHFFFAOYSA-N -1 0 212.632 2.603 50 30 BFEARM C#CCOc1cc2ccccc2cc1C(=O)[O-] ZINC000007989247 166197628 /nfs/dbraw/zinc/19/76/28/166197628.db2.gz IDFOBCXQOACLLF-UHFFFAOYSA-N -1 0 226.231 2.550 50 30 BFEARM Cc1ccc(C=Nc2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000252460718 524243741 /nfs/dbraw/zinc/24/37/41/524243741.db2.gz HRHVWELGVXYSFX-UHFFFAOYSA-N -1 0 246.222 2.952 50 30 BFEARM CC1(C)C[C@]1(C#Cc1ccccc1)C(=O)[O-] ZINC000000255858 642764918 /nfs/dbraw/zinc/76/49/18/642764918.db2.gz PUQSZRKIOJBRFJ-CQSZACIVSA-N -1 0 214.264 2.539 50 30 BFEARM N#CCCCn1cc(C(=O)[O-])c2ccccc21 ZINC000020074567 342968046 /nfs/dbraw/zinc/96/80/46/342968046.db2.gz NSKZKRXGLNIUOX-UHFFFAOYSA-N -1 0 228.251 2.643 50 30 BFEARM CC[C@](C)(S)[P@](=O)([O-])c1ccccc1 ZINC000022203525 343271905 /nfs/dbraw/zinc/27/19/05/343271905.db2.gz FNGIGSPBCHIEAZ-JTQLQIEISA-N -1 0 230.269 2.638 50 30 BFEARM C[C@H]([NH2+]CC1(C#N)CCC1)c1cc(F)ccc1O ZINC000585134888 344147469 /nfs/dbraw/zinc/14/74/69/344147469.db2.gz OCYKQYDRVBCHKN-JTQLQIEISA-N -1 0 248.301 2.876 50 30 BFEARM CC(=NNc1ccccc1)/C(Cl)=N/[O-] ZINC000103612313 187291205 /nfs/dbraw/zinc/29/12/05/187291205.db2.gz HCEWSPXKKBQMGQ-HFLJYHARSA-N -1 0 211.652 2.501 50 30 BFEARM C=C(Br)Cc1ccccc1C(=O)[O-] ZINC000002579554 187299325 /nfs/dbraw/zinc/29/93/25/187299325.db2.gz WXFHCAXSWLSTLY-UHFFFAOYSA-N -1 0 241.084 2.836 50 30 BFEARM C#Cc1ccc(C#Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000082049687 187360831 /nfs/dbraw/zinc/36/08/31/187360831.db2.gz IGDGMIRIOMACJD-UHFFFAOYSA-N -1 0 246.265 2.766 50 30 BFEARM N#Cc1cccc(-c2ccc(CC(=O)[O-])cc2)c1 ZINC000005763190 190975791 /nfs/dbraw/zinc/97/57/91/190975791.db2.gz FZCMCBMGTVYSLD-UHFFFAOYSA-N -1 0 237.258 2.852 50 30 BFEARM CCCCCCCCCC[C@@H](O)C(=O)[O-] ZINC000001671060 352300963 /nfs/dbraw/zinc/30/09/63/352300963.db2.gz YDZIJQXINJLRLL-LLVKDONJSA-N -1 0 216.321 2.963 50 30 biogenic,in-vitro BFEARM N#Cc1cnccc1/C=C/c1ccc([O-])c(F)c1 ZINC000390835281 363524419 /nfs/dbraw/zinc/52/44/19/363524419.db2.gz JBQYAJQNLXDXTB-HNQUOIGGSA-N -1 0 240.237 2.968 50 30 BFEARM C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] ZINC000004099011 358228026 /nfs/dbraw/zinc/22/80/26/358228026.db2.gz SYQNUQSGEWNWKV-XUIVZRPNSA-N -1 0 210.298 2.983 50 30 world BFEARM O=C([O-])c1ccccc1/N=C/c1ccco1 ZINC000000061557 182581866 /nfs/dbraw/zinc/58/18/66/182581866.db2.gz WRRBRKFIQKGYFF-MDWZMJQESA-N -1 0 215.208 2.728 50 30 BFEARM [O-]/N=C1/c2cc3ccccc3cc2C=C/C1=N/O ZINC000068719660 384009622 /nfs/dbraw/zinc/00/96/22/384009622.db2.gz GBXXQGJKHFKHLS-VMNXYWKNSA-N -1 0 238.246 2.875 50 30 BFEARM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/O)o1 ZINC000004544537 384066284 /nfs/dbraw/zinc/06/62/84/384066284.db2.gz LAABNBXOMVHIJW-VGOFMYFVSA-N -1 0 245.234 2.761 50 30 BFEARM CCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-] ZINC000002023334 385670126 /nfs/dbraw/zinc/67/01/26/385670126.db2.gz KMJDEJIZLJQIQI-NSHDSACASA-N -1 0 243.347 2.716 50 30 BFEARM O=C1c2ccccc2N[C@H](c2cccs2)N1O ZINC000000196122 386335961 /nfs/dbraw/zinc/33/59/61/386335961.db2.gz OVWQPDCULUSUTF-NSHDSACASA-N -1 0 246.291 2.704 50 30 BFEARM C=CCOc1c(C)cc(C(=O)[O-])cc1C ZINC000002029544 166421896 /nfs/dbraw/zinc/42/18/96/166421896.db2.gz BJPBXFYIWSDQPA-UHFFFAOYSA-N -1 0 206.241 2.566 50 30 BFEARM C=CCOc1ccc(C(F)(F)F)cc1C(=O)[O-] ZINC000054552720 166424002 /nfs/dbraw/zinc/42/40/02/166424002.db2.gz KSPBLJDCELRAAM-UHFFFAOYSA-N -1 0 246.184 2.968 50 30 BFEARM CC1=CC(=O)C2=C(C)CC[C@@H]([C@@H](C)C(=O)[O-])C=C12 ZINC000006591411 168091242 /nfs/dbraw/zinc/09/12/42/168091242.db2.gz YRMFMPDLOYHGGH-GHMZBOCLSA-N -1 0 246.306 2.889 50 30 biogenic BFEARM CCOC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000005807833 170179705 /nfs/dbraw/zinc/17/97/05/170179705.db2.gz FJCYSKGHWFYFLI-UHFFFAOYSA-N -1 0 226.257 2.549 50 30 BFEARM COc1ccc2cc(C#N)c(=S)[n-]c2c1 ZINC000006533669 175224077 /nfs/dbraw/zinc/22/40/77/175224077.db2.gz BVWBDRFIVYOYIC-UHFFFAOYSA-N -1 0 216.265 2.778 50 30 BFEARM [O-]/N=C(\Cl)c1ccc(Br)s1 ZINC001529596294 990355812 /nfs/dbraw/zinc/35/58/12/990355812.db2.gz JCVHGPUHIGLLBY-YVMONPNESA-N -1 0 240.509 2.885 50 30 BFEARM N#CCCn1cc(/C=C/C(=O)[O-])c2ccccc21 ZINC000003394177 342732967 /nfs/dbraw/zinc/73/29/67/342732967.db2.gz UJSPGFDSPNNZFP-VOTSOKGWSA-N -1 0 240.262 2.653 50 30 BFEARM C=CCc1c(C)[nH]c2ccc(C(=O)[O-])cc2c1=O ZINC000008738495 187249267 /nfs/dbraw/zinc/24/92/67/187249267.db2.gz WHQPHLFUQUQLHB-UHFFFAOYSA-N -1 0 243.262 2.676 50 30 biogenic BFEARM Cc1[nH]c2ccccc2c1/C(CCC(=O)[O-])=N/O ZINC000005378260 346262194 /nfs/dbraw/zinc/26/21/94/346262194.db2.gz XKGDWOGMHJTMRC-RVDMUPIBSA-N -1 0 246.266 2.519 50 30 BFEARM C=C(Br)Cc1cccc(C(=O)[O-])c1 ZINC000002579562 191109711 /nfs/dbraw/zinc/10/97/11/191109711.db2.gz KNEFVZDLNPPIRG-UHFFFAOYSA-N -1 0 241.084 2.836 50 30 BFEARM C=C(CCCCCCCC(=O)[O-])C(=O)OC ZINC000031154989 188009936 /nfs/dbraw/zinc/00/99/36/188009936.db2.gz ZUNJWEGRDSXKIO-UHFFFAOYSA-N -1 0 228.288 2.531 50 30 biogenic,in-vitro BFEARM Cc1[n-]c(=O)c(C#N)c(C(F)(F)F)c1Cl ZINC000022995898 188282642 /nfs/dbraw/zinc/28/26/42/188282642.db2.gz ASIAROODYAVYRI-UHFFFAOYSA-N -1 0 236.580 2.640 50 30 BFEARM N#C/C(=N/[O-])c1nc(-c2ccc(F)cc2)cs1 ZINC000013118530 181025165 /nfs/dbraw/zinc/02/51/65/181025165.db2.gz DHDKUEHKQOOXKD-DHDCSXOGSA-N -1 0 247.254 2.651 50 30 BFEARM N#Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000000167674 181094721 /nfs/dbraw/zinc/09/47/21/181094721.db2.gz KBNUZLPQQMVGPR-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM N#Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1 ZINC000006863172 181095416 /nfs/dbraw/zinc/09/54/16/181095416.db2.gz QSWFKKSKRNCSDY-UHFFFAOYSA-N -1 0 213.192 2.516 50 30 BFEARM C=CCSc1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000212717392 358069110 /nfs/dbraw/zinc/06/91/10/358069110.db2.gz MVNNLTXGXFEMKV-UHFFFAOYSA-N -1 0 234.280 2.539 50 30 BFEARM CC[C@H](C)ON=C(C)c1ccc(CC(=O)[O-])cc1 ZINC000606442208 372103241 /nfs/dbraw/zinc/10/32/41/372103241.db2.gz IIKXXEJHCJCCCM-JTQLQIEISA-N -1 0 249.310 2.853 50 30 BFEARM O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)F ZINC000002555199 182434915 /nfs/dbraw/zinc/43/49/15/182434915.db2.gz ISFKSWMQWIRDNC-UHFFFAOYSA-N -1 0 242.090 2.684 50 30 BFEARM O=CC=C([O-])c1cc(Cl)ccc1Cl ZINC000101835805 182850624 /nfs/dbraw/zinc/85/06/24/182850624.db2.gz WAYXKUZJSDWLKH-UHFFFAOYSA-N -1 0 217.051 2.765 50 30 BFEARM N#Cc1cnc2sc(C(=O)[O-])cc2c1Cl ZINC000096663757 383861678 /nfs/dbraw/zinc/86/16/78/383861678.db2.gz CRIKULHJCYYOTR-UHFFFAOYSA-N -1 0 238.655 2.520 50 30 BFEARM O=C(/C=C/c1ccco1)c1ccccc1[O-] ZINC000003892550 384033877 /nfs/dbraw/zinc/03/38/77/384033877.db2.gz RTGXXLFEOHIIBM-BQYQJAHWSA-N -1 0 214.220 2.881 50 30 BFEARM CCCCCCCCOC(=O)/C=C/C(=O)[O-] ZINC000097943436 384579709 /nfs/dbraw/zinc/57/97/09/384579709.db2.gz VTWGIDKXXZRLGH-CMDGGOBGSA-N -1 0 228.288 2.531 50 30 BFEARM O=C(C=C([O-])C(F)(F)F)c1ccccc1 ZINC000100053568 386836815 /nfs/dbraw/zinc/83/68/15/386836815.db2.gz FOIZANFRLYGPFF-TWGQIWQCSA-N -1 0 216.158 2.874 50 30 BFEARM O=CC1=C([O-])c2ccc3ccccc3c2CC1 ZINC000100084000 387283489 /nfs/dbraw/zinc/28/34/89/387283489.db2.gz BVSWMUCFLFSYQL-LLVKDONJSA-N -1 0 224.259 2.784 50 30 BFEARM CC(=N[O-])c1cc2cc(Cl)ccc2oc1=O ZINC000254591777 642732622 /nfs/dbraw/zinc/73/26/22/642732622.db2.gz BJEKKYSRZFAYEN-UHFFFAOYSA-N -1 0 237.642 2.645 50 30 BFEARM Cc1ccc(-c2cc(C)c(C#N)c(=O)[n-]2)cc1 ZINC000002521034 178318391 /nfs/dbraw/zinc/31/83/91/178318391.db2.gz JKHNDFXCJABXEV-UHFFFAOYSA-N -1 0 224.263 2.530 50 30 BFEARM CCOc1ccc(/C=C/C(=O)CCC(=O)[O-])cc1 ZINC000001382971 342699499 /nfs/dbraw/zinc/69/94/99/342699499.db2.gz WVIFKBMCEYSBQB-ZZXKWVIFSA-N -1 0 248.278 2.532 50 30 BFEARM C=CCSc1ccsc1C(=O)[O-] ZINC000002569453 187814052 /nfs/dbraw/zinc/81/40/52/187814052.db2.gz GJGJMWCIHKMMMG-UHFFFAOYSA-N -1 0 200.284 2.724 50 30 BFEARM C=CC/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000000336935 187875730 /nfs/dbraw/zinc/87/57/30/187875730.db2.gz AMINRBAYVKLJGE-YFHOEESVSA-N -1 0 233.223 2.639 50 30 BFEARM CC(C)C[C@@H](C)S(=O)(=O)[N-]C(=O)C(C)(C)C ZINC000095396891 188145444 /nfs/dbraw/zinc/14/54/44/188145444.db2.gz BNVHMWRPHWGURO-SECBINFHSA-N -1 0 249.376 2.753 50 30 BFEARM N#CC[C@]12CC=CC[C@@]1(C(=O)[O-])CCCC2 ZINC000071785949 181047054 /nfs/dbraw/zinc/04/70/54/181047054.db2.gz WWXBNKRLLMNDHJ-OLZOCXBDSA-N -1 0 219.284 2.881 50 30 BFEARM N#Cc1ccc(-c2ccc(Cl)s2)[n-]c1=O ZINC000043395192 181094775 /nfs/dbraw/zinc/09/47/75/181094775.db2.gz GNODEVHEEVJXRO-UHFFFAOYSA-N -1 0 236.683 2.628 50 30 BFEARM N#Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000002554008 181095552 /nfs/dbraw/zinc/09/55/52/181095552.db2.gz XJVGHHWEBYFZEX-UHFFFAOYSA-N -1 0 213.192 2.516 50 30 BFEARM CCCCOc1ccc(/C(C)=N/O)c(O)c1 ZINC000005420477 355779066 /nfs/dbraw/zinc/77/90/66/355779066.db2.gz OEXIASPJDBMJHB-UKTHLTGXSA-N -1 0 223.272 2.769 50 30 BFEARM O=C([O-])c1cccc(C#Cc2ccccc2)c1 ZINC000001692877 355910354 /nfs/dbraw/zinc/91/03/54/355910354.db2.gz YVBDUPNCTBINKB-UHFFFAOYSA-N -1 0 222.243 2.785 50 30 BFEARM O=C(/C=C/c1ccccc1)c1ccc(O)cc1[O-] ZINC000004252553 384049958 /nfs/dbraw/zinc/04/99/58/384049958.db2.gz JUMSUVHHUVPSOY-RMKNXTFCSA-N -1 0 240.258 2.994 50 30 biogenic,in-vitro BFEARM O=C(NC1CC1)c1cc(=S)[nH]c2ccccc21 ZINC000007779444 384186735 /nfs/dbraw/zinc/18/67/35/384186735.db2.gz COBBOATVYIUJJC-UHFFFAOYSA-N -1 0 244.319 2.991 50 30 BFEARM [O-]/N=C/c1ncc(C(F)(F)F)cc1Cl ZINC000100234792 384626122 /nfs/dbraw/zinc/62/61/22/384626122.db2.gz KXUNVNMUPGNMEG-QLKAYGNNSA-N -1 0 224.569 2.562 50 30 BFEARM [O-]/N=C(/Cc1ccccc1)c1ccc(O)cc1O ZINC000005602514 385218864 /nfs/dbraw/zinc/21/88/64/385218864.db2.gz NFBLRMMNCNYUEA-SQFISAMPSA-N -1 0 243.262 2.519 50 30 BFEARM CC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)C ZINC000079037003 386651460 /nfs/dbraw/zinc/65/14/60/386651460.db2.gz NTOORJOJIZQHEC-UHFFFAOYSA-N -1 0 249.376 2.755 50 30 BFEARM CC1C=C(N=Nc2ccc(C(=O)[O-])cc2)CC1 ZINC000254401609 388742740 /nfs/dbraw/zinc/74/27/40/388742740.db2.gz CSANQEJZVOZVPB-UHFFFAOYSA-N -1 0 230.267 2.893 50 30 BFEARM C#CCOc1ccccc1CCCCCC(=O)[O-] ZINC000002507633 166200534 /nfs/dbraw/zinc/20/05/34/166200534.db2.gz CUNYTKVXYZYERK-UHFFFAOYSA-N -1 0 246.306 2.886 50 30 in-vitro BFEARM N#CC=C([O-])c1sccc1Br ZINC000082613983 526443674 /nfs/dbraw/zinc/44/36/74/526443674.db2.gz YLRAQJRXLVYENM-UHFFFAOYSA-N -1 0 230.086 2.607 50 30 BFEARM CC/C(=N/O)c1ccc(CCCC(=O)[O-])s1 ZINC000102441282 632673661 /nfs/dbraw/zinc/67/36/61/632673661.db2.gz RRRSZPNKUUNYHY-XFXZXTDPSA-N -1 0 241.312 2.744 50 30 BFEARM O=[N+]([O-])c1ccc(/N=C/c2ccco2)c([O-])c1 ZINC000005513996 342765067 /nfs/dbraw/zinc/76/50/67/342765067.db2.gz IJDUNLDUROJIEA-KPKJPENVSA-N -1 0 232.195 2.644 50 30 BFEARM N#Cc1c[n-]c2ccc(C(F)(F)F)cc2c1=O ZINC000053994934 259327513 /nfs/dbraw/zinc/32/75/13/259327513.db2.gz BQMKSDRNSZUJTN-UHFFFAOYSA-N -1 0 238.168 2.831 50 30 BFEARM C=CCn1cc(C(=O)[O-])c2ccccc21 ZINC000020074517 342968005 /nfs/dbraw/zinc/96/80/05/342968005.db2.gz NBSNSQJYXCXGLK-UHFFFAOYSA-N -1 0 201.225 2.526 50 30 BFEARM O=C([O-])c1ccc(/C=N/c2ccccc2O)cc1 ZINC000226085974 345213049 /nfs/dbraw/zinc/21/30/49/345213049.db2.gz XSYUWHUXGVSAGT-OQLLNIDSSA-N -1 0 241.246 2.841 50 30 BFEARM C=CCc1c(F)c(F)c(C(=O)[O-])c(F)c1F ZINC000002572164 345677083 /nfs/dbraw/zinc/67/70/83/345677083.db2.gz INABVTWXXDFTOB-UHFFFAOYSA-N -1 0 234.148 2.670 50 30 BFEARM Cc1n[n-]c(=O)c(C#N)c1C=Cc1ccccc1 ZINC000004648844 346251230 /nfs/dbraw/zinc/25/12/30/346251230.db2.gz SKDAKNAVAFEXMT-BQYQJAHWSA-N -1 0 237.262 2.533 50 30 BFEARM CC#CC1=C(SCC(=O)[O-])CCCC1 ZINC000039273579 187528311 /nfs/dbraw/zinc/52/83/11/187528311.db2.gz YAYLNIATXFCPCG-UHFFFAOYSA-N -1 0 210.298 2.656 50 30 BFEARM N#CCCNc1cc2ccccc2cc1C(=O)[O-] ZINC000002478915 187756647 /nfs/dbraw/zinc/75/66/47/187756647.db2.gz KDJZSPWAASAKAZ-UHFFFAOYSA-N -1 0 240.262 2.864 50 30 BFEARM C=CCCC(=O)Nc1ccc(C)c(C(=O)[O-])c1 ZINC000095951101 188584113 /nfs/dbraw/zinc/58/41/13/188584113.db2.gz YUIRDTZOLPHENT-UHFFFAOYSA-N -1 0 233.267 2.598 50 30 BFEARM N#Cc1c[n-]c2c(Br)cccc2c1=O ZINC000019432424 354879903 /nfs/dbraw/zinc/87/99/03/354879903.db2.gz KBHILCCHUNDPIU-UHFFFAOYSA-N -1 0 249.067 2.575 50 30 BFEARM [O-]N=C1c2cc3ccccc3cc2C=CC1=NO ZINC000252604640 363989209 /nfs/dbraw/zinc/98/92/09/363989209.db2.gz GBXXQGJKHFKHLS-UHFFFAOYSA-N -1 0 238.246 2.875 50 30 BFEARM N#Cc1sccc1-c1ccccc1C(=O)[O-] ZINC000141247751 541503001 /nfs/dbraw/zinc/50/30/01/541503001.db2.gz DGJXKRTXLSURKV-UHFFFAOYSA-N -1 0 229.260 2.985 50 30 BFEARM N#Cc1ccc(-c2ccc(/C=C/C(=O)[O-])o2)cc1 ZINC000216341373 371744489 /nfs/dbraw/zinc/74/44/89/371744489.db2.gz ROUFPYVFBJVDLE-SOFGYWHQSA-N -1 0 239.230 2.916 50 30 BFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2nccs2)c1 ZINC000000101080 182937667 /nfs/dbraw/zinc/93/76/67/182937667.db2.gz FYBNZFUHNPAOQZ-WUXMJOGZSA-N -1 0 249.251 2.508 50 30 BFEARM O=C(/C=N/[O-])c1ccc(Cl)cc1Cl ZINC000000262294 383846824 /nfs/dbraw/zinc/84/68/24/383846824.db2.gz JQMDFQFZPLWFBE-NYYWCZLTSA-N -1 0 218.039 2.636 50 30 BFEARM [O-]/N=C(/Cc1nc2ccccc2[nH]1)c1ccco1 ZINC000012505205 384321668 /nfs/dbraw/zinc/32/16/68/384321668.db2.gz FHEQCGZTZCRMLB-WJDWOHSUSA-N -1 0 241.250 2.577 50 30 BFEARM Cc1c(C=Cc2ccsc2)n[n-]c(=O)c1C#N ZINC000096919877 384428655 /nfs/dbraw/zinc/42/86/55/384428655.db2.gz JIFPYBCABJRYSC-IHWYPQMZSA-N -1 0 243.291 2.594 50 30 BFEARM CC(=NNc1ccccc1)/C(Cl)=N\[O-] ZINC000097944374 384578196 /nfs/dbraw/zinc/57/81/96/384578196.db2.gz HCEWSPXKKBQMGQ-IKHCGPGZSA-N -1 0 211.652 2.501 50 30 BFEARM O=C(/C=C\c1ccccc1O)c1ccncc1 ZINC000004566985 386131170 /nfs/dbraw/zinc/13/11/70/386131170.db2.gz IGTKEFCIWDBWNQ-WAYWQWQTSA-N -1 0 225.247 2.683 50 30 BFEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/O ZINC000016892077 386659934 /nfs/dbraw/zinc/65/99/34/386659934.db2.gz SHGLQTKOGKFLAS-XCVCLJGOSA-N -1 0 206.028 2.507 50 30 BFEARM C/C(=N/Cc1cccnc1)c1ccccc1O ZINC000012410290 387250803 /nfs/dbraw/zinc/25/08/03/387250803.db2.gz QDFCFXZCZJZGFX-WJDWOHSUSA-N -1 0 226.279 2.796 50 30 BFEARM O=CC1=C([O-])c2ccc3ccccc3c2CC1 ZINC000038193441 387266816 /nfs/dbraw/zinc/26/68/16/387266816.db2.gz BVSWMUCFLFSYQL-NSHDSACASA-N -1 0 224.259 2.784 50 30 BFEARM C/C(=N\[O-])c1ncc(C(F)(F)F)cc1Cl ZINC000017917734 388597179 /nfs/dbraw/zinc/59/71/79/388597179.db2.gz NRFOSQQLTISSHD-LNKIKWGQSA-N -1 0 238.596 2.952 50 30 BFEARM CCC(=N/O)/C(=N\[O-])c1ccc(CC)cc1 ZINC000006225133 168197262 /nfs/dbraw/zinc/19/72/62/168197262.db2.gz RKJNWIXRWUUPMP-XSYHWHKQSA-N -1 0 220.272 2.668 50 30 BFEARM COc1ccc(C(=O)/C=C/c2ccco2)c([O-])c1 ZINC000004350061 175053106 /nfs/dbraw/zinc/05/31/06/175053106.db2.gz HYFUNIRTCZNDOT-FNORWQNLSA-N -1 0 244.246 2.890 50 30 BFEARM C[C@](C#N)(Cc1c(F)cccc1Cl)C(=O)[O-] ZINC000057533748 177440573 /nfs/dbraw/zinc/44/05/73/177440573.db2.gz HQORKNISIHNFGE-LLVKDONJSA-N -1 0 241.649 2.636 50 30 BFEARM C/C(=N\[O-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000004957380 342754954 /nfs/dbraw/zinc/75/49/54/342754954.db2.gz BSOGYCPJWMOCCD-GQWDJRMPSA-N -1 0 241.331 2.841 50 30 BFEARM N#C[N-]C(=S)SCc1ccccc1 ZINC000004253943 181026148 /nfs/dbraw/zinc/02/61/48/181026148.db2.gz PFCWNQNRPABNDJ-UHFFFAOYSA-N -1 0 208.311 2.687 50 30 BFEARM N#Cc1ccc(-c2cccc(C(=O)[O-])c2)cc1 ZINC000002528933 181094911 /nfs/dbraw/zinc/09/49/11/181094911.db2.gz WLUGFHVTVXLVFB-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM O=C(/C=C\c1ccco1)c1ccccc1[O-] ZINC000017303441 181851196 /nfs/dbraw/zinc/85/11/96/181851196.db2.gz RTGXXLFEOHIIBM-FPLPWBNLSA-N -1 0 214.220 2.881 50 30 BFEARM O=C([O-])CCCCCNC(=O)c1ccccc1 ZINC000082156572 182435758 /nfs/dbraw/zinc/43/57/58/182435758.db2.gz LFCIOBCYMAQQBT-UHFFFAOYSA-N -1 0 235.283 2.636 50 30 BFEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000010434971 182563376 /nfs/dbraw/zinc/56/33/76/182563376.db2.gz GXYUZJPFGCNSRG-VMPITWQZSA-N -1 0 242.230 2.874 50 30 BFEARM O=C([O-])c1ccc(/N=C/c2cccs2)cc1O ZINC000002155905 182564022 /nfs/dbraw/zinc/56/40/22/182564022.db2.gz IRKDYMSWCNSRHN-NTUHNPAUSA-N -1 0 247.275 2.903 50 30 BFEARM O=[N+]([O-])c1ccc(/C(=N\[O-])c2cccs2)cc1 ZINC000100164199 182928095 /nfs/dbraw/zinc/92/80/95/182928095.db2.gz QLVNSRHSACIMSV-VAWYXSNFSA-N -1 0 248.263 2.883 50 30 BFEARM [O-]/N=C(C(=N/O)/c1ccccc1)\c1ccccc1 ZINC000012358665 384313543 /nfs/dbraw/zinc/31/35/43/384313543.db2.gz JJZONEUCDUQVGR-WXUKJITCSA-N -1 0 240.262 2.743 50 30 BFEARM CC1(C)CC(=O)C(=Cc2ccc(O)cc2)C(=O)C1 ZINC000019808732 384542018 /nfs/dbraw/zinc/54/20/18/384542018.db2.gz KHSQDMOPOWMUJC-UHFFFAOYSA-N -1 0 244.290 2.734 50 30 BFEARM C=CCCC(=O)Nc1ccc(CCC(=O)[O-])cc1 ZINC000095970768 388797593 /nfs/dbraw/zinc/79/75/93/388797593.db2.gz CBEYSKFSAQXHQX-UHFFFAOYSA-N -1 0 247.294 2.609 50 30 BFEARM Cc1c(C=Cc2cccs2)n[n-]c(=O)c1C#N ZINC000096919867 388827801 /nfs/dbraw/zinc/82/78/01/388827801.db2.gz NRKDTGJYXIMUCJ-PLNGDYQASA-N -1 0 243.291 2.594 50 30 BFEARM C=CCNC(=O)c1cc(Cl)c([O-])c(Cl)c1 ZINC000003445551 166391807 /nfs/dbraw/zinc/39/18/07/166391807.db2.gz NPROGUUNOQJPFB-UHFFFAOYSA-N -1 0 246.093 2.615 50 30 BFEARM CC1=CC(=O)C2=C(C)CC[C@H]([C@H](C)C(=O)[O-])C=C12 ZINC000001658651 168091355 /nfs/dbraw/zinc/09/13/55/168091355.db2.gz YRMFMPDLOYHGGH-QWRGUYRKSA-N -1 0 246.306 2.889 50 30 biogenic BFEARM CCC([O-])=C1C(=O)CC(c2ccccc2)CC1=O ZINC000000405831 168198052 /nfs/dbraw/zinc/19/80/52/168198052.db2.gz HZVVLXRWSWDFOS-NSHDSACASA-N -1 0 244.290 2.924 50 30 BFEARM COc1ccc(C(=O)C=C([O-])C(F)(F)F)cc1 ZINC000103560347 175052156 /nfs/dbraw/zinc/05/21/56/175052156.db2.gz DTYFIFDIWUMTGQ-POHAHGRESA-N -1 0 246.184 2.882 50 30 BFEARM CC(=O)C1=C([O-])c2cccc3cccc(c32)C1=O ZINC000001038983 342696274 /nfs/dbraw/zinc/69/62/74/342696274.db2.gz VRGNYJMYUFTWPH-UHFFFAOYSA-N -1 0 238.242 2.894 50 30 BFEARM O=C([O-])c1ccccc1NN=Cc1ccccc1 ZINC000004416366 342747756 /nfs/dbraw/zinc/74/77/56/342747756.db2.gz JWHPRNIQGLRBPH-XNTDXEJSSA-N -1 0 240.262 2.831 50 30 BFEARM COc1cc(/C=N/O)ccc1OCC(C)C ZINC000003344976 342732786 /nfs/dbraw/zinc/73/27/86/342732786.db2.gz TZXIOBICRQBXTQ-NTUHNPAUSA-N -1 0 223.272 2.538 50 30 BFEARM CC[C@@H](NC(=O)C=CC(=O)[O-])c1ccccc1 ZINC000082068101 188137346 /nfs/dbraw/zinc/13/73/46/188137346.db2.gz BAEZIAZBAGGVTC-ANYFNZRUSA-N -1 0 233.267 2.735 50 30 BFEARM C/C(=N\[O-])C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000004957377 188457741 /nfs/dbraw/zinc/45/77/41/188457741.db2.gz BSOGYCPJWMOCCD-CMMQBRDDSA-N -1 0 241.331 2.841 50 30 BFEARM N#CC(=S)C=C([O-])c1ccc(Cl)cc1 ZINC000000092311 181026317 /nfs/dbraw/zinc/02/63/17/181026317.db2.gz FPIJRHXXAUNOQK-UHFFFAOYSA-N -1 0 223.684 2.806 50 30 BFEARM N#Cc1c(=O)[n-]c(C(F)(F)F)cc1C1CC1 ZINC000008782306 181072555 /nfs/dbraw/zinc/07/25/55/181072555.db2.gz XVNJYHDGYUKQIV-UHFFFAOYSA-N -1 0 228.173 2.555 50 30 BFEARM N#Cc1cc(Br)cc(Cl)c1[O-] ZINC000238719059 361369826 /nfs/dbraw/zinc/36/98/26/361369826.db2.gz HFUTUKKYMCXKPF-UHFFFAOYSA-N -1 0 232.464 2.680 50 30 BFEARM O=C(/C=C/c1cccnc1)c1ccc(F)cc1[O-] ZINC000036719690 383906736 /nfs/dbraw/zinc/90/67/36/383906736.db2.gz CWEGKILUODMLJC-ZZXKWVIFSA-N -1 0 243.237 2.822 50 30 BFEARM O=C([O-])c1ccccc1NC=C1CCCCC1=O ZINC000100882171 383903034 /nfs/dbraw/zinc/90/30/34/383903034.db2.gz WHUMOBXATILIPN-KTKRTIGZSA-N -1 0 245.278 2.824 50 30 BFEARM C=C(Br)Cc1ccc(C(=O)[O-])cc1 ZINC000002579570 383993983 /nfs/dbraw/zinc/99/39/83/383993983.db2.gz UJPJCPKHYSTVQJ-UHFFFAOYSA-N -1 0 241.084 2.836 50 30 BFEARM C[C@@H](CC(=O)[N-]S(C)(=O)=O)C1CCCCC1 ZINC000071892363 383997113 /nfs/dbraw/zinc/99/71/13/383997113.db2.gz OGUKADTVAFLVRJ-VIFPVBQESA-N -1 0 247.360 2.509 50 30 BFEARM O=C(/C=C/c1ccccc1O)c1ccccc1[O-] ZINC000004159316 384779263 /nfs/dbraw/zinc/77/92/63/384779263.db2.gz KSHCTKZLHCSARH-MDZDMXLPSA-N -1 0 240.258 2.994 50 30 biogenic,in-vitro BFEARM CCCCCCCSc1nnc(C)c(=O)[n-]1 ZINC000002072303 385783329 /nfs/dbraw/zinc/78/33/29/385783329.db2.gz VTGRYYQQOBDHQD-UHFFFAOYSA-N -1 0 241.360 2.948 50 30 BFEARM C=CCOc1ccc(CC(=O)[O-])cc1Cl ZINC000002014875 386659306 /nfs/dbraw/zinc/65/93/06/386659306.db2.gz ARHWPKZXBHOEEE-UHFFFAOYSA-N -1 0 226.659 2.532 50 30 world BFEARM O=C(/C=C/c1cccnc1)c1ccccc1[O-] ZINC000003898710 388388114 /nfs/dbraw/zinc/38/81/14/388388114.db2.gz CRWNZUBUBIULHB-BQYQJAHWSA-N -1 0 225.247 2.683 50 30 BFEARM CC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)C ZINC000079036957 166743078 /nfs/dbraw/zinc/74/30/78/166743078.db2.gz SGKUJTVCOYZRFO-UHFFFAOYSA-N -1 0 249.376 2.755 50 30 BFEARM O=C([O-])[C@@]1(C#Cc2ccccc2)[C@@H]2CCCC[C@@H]21 ZINC000828453952 968788573 /nfs/dbraw/zinc/78/85/73/968788573.db2.gz KBBYMOPPZJULCO-FOLVSLTJSA-N -1 0 240.302 2.929 50 30 BFEARM C/C(=N\OC(=O)c1ccco1)c1ccccc1O ZINC000001048245 342696083 /nfs/dbraw/zinc/69/60/83/342696083.db2.gz LALHKVYFRZXOKD-NTEUORMPSA-N -1 0 245.234 2.566 50 30 BFEARM O=C([O-])c1ccc(/N=C/c2ccccc2O)cc1 ZINC000013940414 342874367 /nfs/dbraw/zinc/87/43/67/342874367.db2.gz CZNXQJHAMQNIHB-OQLLNIDSSA-N -1 0 241.246 2.841 50 30 biogenic BFEARM CC(=NNc1ccccc1)c1ccc(O)cc1O ZINC000015045725 187391300 /nfs/dbraw/zinc/39/13/00/187391300.db2.gz PRASTCBVKOOZPU-XNTDXEJSSA-N -1 0 242.278 2.934 50 30 BFEARM O=C([O-])c1cccc2c1-c1ccccc1/C2=N/O ZINC000016924810 362952729 /nfs/dbraw/zinc/95/27/29/362952729.db2.gz IHSOXTPEDUKGBD-SQFISAMPSA-N -1 0 239.230 2.592 50 30 BFEARM O=C([O-])C(O)=CC(=O)c1cccc2ccccc21 ZINC000100487021 188149807 /nfs/dbraw/zinc/14/98/07/188149807.db2.gz HLPZEPLBAVKFOC-JYRVWZFOSA-N -1 0 242.230 2.549 50 30 BFEARM N#Cc1ccc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000004024959 181094693 /nfs/dbraw/zinc/09/46/93/181094693.db2.gz JZMASTOHXMIBJG-UHFFFAOYSA-N -1 0 230.654 2.567 50 30 BFEARM C=CCCC(=O)Nc1ccc(/C=C\C(=O)[O-])cc1 ZINC000212240400 356695844 /nfs/dbraw/zinc/69/58/44/356695844.db2.gz JAVVWZMMYFXTOP-YFHOEESVSA-N -1 0 245.278 2.689 50 30 BFEARM [O-]/N=C(\Cl)c1cccc(Br)c1 ZINC000138333475 181823754 /nfs/dbraw/zinc/82/37/54/181823754.db2.gz PYTGMMRJSZMTOA-YFHOEESVSA-N -1 0 234.480 2.824 50 30 BFEARM [O-]N=C(Cc1nc2ccccc2[nH]1)c1ccco1 ZINC000606355899 372096843 /nfs/dbraw/zinc/09/68/43/372096843.db2.gz FHEQCGZTZCRMLB-UHFFFAOYSA-N -1 0 241.250 2.577 50 30 BFEARM O=C([O-])CCC(F)(C(F)(F)F)C(F)(F)F ZINC000002530927 383971772 /nfs/dbraw/zinc/97/17/72/383971772.db2.gz ZKMKCYOZMOVHGJ-UHFFFAOYSA-N -1 0 242.090 2.684 50 30 BFEARM COc1cccc(C(=O)C=C([O-])C(F)(F)F)c1 ZINC000100492719 384644838 /nfs/dbraw/zinc/64/48/38/384644838.db2.gz YBNNPZXUQRORMU-POHAHGRESA-N -1 0 246.184 2.882 50 30 BFEARM CCCCCCCCCC(=O)NCCC(=O)[O-] ZINC000003161236 384675888 /nfs/dbraw/zinc/67/58/88/384675888.db2.gz UXYLDVKJEPKPBF-UHFFFAOYSA-N -1 0 243.347 2.718 50 30 BFEARM O=C1/C(=N\[O-])c2ccccc2N1c1ccccc1 ZINC000100467799 384730852 /nfs/dbraw/zinc/73/08/52/384730852.db2.gz RQNYRJISJDNUOP-SQFISAMPSA-N -1 0 238.246 2.543 50 30 BFEARM CCCCCCCCCC(=O)N[C@H](C)C(=O)[O-] ZINC000002023337 385669381 /nfs/dbraw/zinc/66/93/81/385669381.db2.gz KMJDEJIZLJQIQI-LLVKDONJSA-N -1 0 243.347 2.716 50 30 BFEARM CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)C ZINC000079037019 388744126 /nfs/dbraw/zinc/74/41/26/388744126.db2.gz QENQDKHTDSYHMI-UHFFFAOYSA-N -1 0 249.376 2.755 50 30 BFEARM C=CCOc1cc(C(=O)[O-])cc2occc21 ZINC000072228302 166422582 /nfs/dbraw/zinc/42/25/82/166422582.db2.gz HHCSOIFPTUOHEK-UHFFFAOYSA-N -1 0 218.208 2.696 50 30 BFEARM CC1=CC(=O)C2=C(C)CC[C@@H]([C@H](C)C(=O)[O-])C=C12 ZINC000004073789 168091166 /nfs/dbraw/zinc/09/11/66/168091166.db2.gz YRMFMPDLOYHGGH-WDEREUQCSA-N -1 0 246.306 2.889 50 30 biogenic BFEARM COc1cccc(/N=C/c2ccc(O)cc2O)c1 ZINC000013130591 175241800 /nfs/dbraw/zinc/24/18/00/175241800.db2.gz NKYUKROTGDGGHB-OQLLNIDSSA-N -1 0 243.262 2.857 50 30 biogenic BFEARM Cc1cc([S-])n2c3ccccc3nc2c1C#N ZINC000002523184 178218718 /nfs/dbraw/zinc/21/87/18/178218718.db2.gz KEDPTIJRTOQBMO-UHFFFAOYSA-N -1 0 239.303 2.956 50 30 BFEARM Cc1[n-][nH]c(=O)c1N=Nc1c(C)cc(C)cc1C ZINC000005818160 188103032 /nfs/dbraw/zinc/10/30/32/188103032.db2.gz SOPLYGNWFQLDFE-UHFFFAOYSA-N -1 0 244.298 2.726 50 30 BFEARM CC(=O)C=C(C)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000100509221 188149577 /nfs/dbraw/zinc/14/95/77/188149577.db2.gz XEFDMJHLBUTSCZ-VRWSQJEKSA-N -1 0 247.294 2.605 50 30 BFEARM CC(=O)C=C(C)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000100509218 188149752 /nfs/dbraw/zinc/14/97/52/188149752.db2.gz XEFDMJHLBUTSCZ-BMTRYUDNSA-N -1 0 247.294 2.605 50 30 BFEARM N#CC=C([O-])c1ccc(Br)s1 ZINC000019509531 181034030 /nfs/dbraw/zinc/03/40/30/181034030.db2.gz LKOVNZVKMAKROL-UHFFFAOYSA-N -1 0 230.086 2.607 50 30 BFEARM N#Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000002528937 181094768 /nfs/dbraw/zinc/09/47/68/181094768.db2.gz KXKMLGZDXQJDLU-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM N#Cc1ccccc1-c1ccc(C(=O)[O-])cc1 ZINC000016947558 181144086 /nfs/dbraw/zinc/14/40/86/181144086.db2.gz MZIFVOLYXURHDM-UHFFFAOYSA-N -1 0 223.231 2.923 50 30 BFEARM CC#CCCCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000003959702 200820121 /nfs/dbraw/zinc/82/01/21/200820121.db2.gz WTPYILMMUBBMIT-UHFFFAOYSA-N -1 0 245.278 2.517 50 30 BFEARM [O-]/N=C(/Cc1ccccc1)C(F)(F)F ZINC000000165415 383839843 /nfs/dbraw/zinc/83/98/43/383839843.db2.gz UKDFYZOIGYLVCH-JYRVWZFOSA-N -1 0 203.163 2.622 50 30 BFEARM Cc1cc(C)c(C)c(C(=O)/C=C/C(=O)[O-])c1C ZINC000000129066 383831203 /nfs/dbraw/zinc/83/12/03/383831203.db2.gz ZTKCTDLIYGPZSY-AATRIKPKSA-N -1 0 232.279 2.744 50 30 BFEARM C=CCc1cc(C(=O)[O-])ccc1OCCC ZINC000071774084 383999787 /nfs/dbraw/zinc/99/97/87/383999787.db2.gz DSLPPKBXYDEUQV-UHFFFAOYSA-N -1 0 220.268 2.902 50 30 BFEARM O=C(/C=C\c1ccccc1O)c1ccccc1[O-] ZINC000013523388 384366538 /nfs/dbraw/zinc/36/65/38/384366538.db2.gz KSHCTKZLHCSARH-KTKRTIGZSA-N -1 0 240.258 2.994 50 30 BFEARM N#CC(C#N)=C([O-])c1cccc2ccccc21 ZINC000077311539 384400984 /nfs/dbraw/zinc/40/09/84/384400984.db2.gz LJEFDGSTKLVSJB-UHFFFAOYSA-N -1 0 220.231 2.686 50 30 in-vitro BFEARM O=C([O-])C[C@@H]1CCC(c2ccccc2)=CC1=O ZINC000034291255 384390820 /nfs/dbraw/zinc/39/08/20/384390820.db2.gz CKQJLFJSJUIOEL-LBPRGKRZSA-N -1 0 230.263 2.524 50 30 BFEARM CCCCCCCCCS(=O)(=O)[O-] ZINC000080135680 384530509 /nfs/dbraw/zinc/53/05/09/384530509.db2.gz ZGAZPDWSRYNUSZ-UHFFFAOYSA-N -1 0 208.323 2.625 50 30 BFEARM C/C(=N\O)c1ccc(OCC(F)(F)F)cc1 ZINC000019809156 384541731 /nfs/dbraw/zinc/54/17/31/384541731.db2.gz CZIHLFVRBJNLMU-VGOFMYFVSA-N -1 0 233.189 2.826 50 30 BFEARM C[C@@](C#N)(Cc1c(F)cccc1Cl)C(=O)[O-] ZINC000057533749 384748163 /nfs/dbraw/zinc/74/81/63/384748163.db2.gz HQORKNISIHNFGE-NSHDSACASA-N -1 0 241.649 2.636 50 30 BFEARM Cc1cc(C)c(C)c(C(=O)/C=C\C(=O)[O-])c1C ZINC000033365632 177851246 /nfs/dbraw/zinc/85/12/46/177851246.db2.gz ZTKCTDLIYGPZSY-WAYWQWQTSA-N -1 0 232.279 2.744 50 30 BFEARM CCC([O-])=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100701812 168197827 /nfs/dbraw/zinc/19/78/27/168197827.db2.gz HZVVLXRWSWDFOS-LLVKDONJSA-N -1 0 244.290 2.924 50 30 BFEARM CCn1cc(/C=C/C(=O)c2ccccc2[O-])cn1 ZINC000006490275 172150130 /nfs/dbraw/zinc/15/01/30/172150130.db2.gz RITCXRYFGAKILJ-BQYQJAHWSA-N -1 0 242.278 2.505 50 30 BFEARM CC1(C)C[C@@]1(C#Cc1ccccc1)C(=O)[O-] ZINC000000255861 634583151 /nfs/dbraw/zinc/58/31/51/634583151.db2.gz PUQSZRKIOJBRFJ-AWEZNQCLSA-N -1 0 214.264 2.539 50 30 BFEARM Cc1cc(NC(=O)/C=N/[O-])ccc1C(C)C ZINC000100080512 178123121 /nfs/dbraw/zinc/12/31/21/178123121.db2.gz BEUFMKSVWSASOC-NTUHNPAUSA-N -1 0 220.272 2.517 50 30 BFEARM Cc1ccc(C2=C(CC(=O)[O-])C(=O)CC2)cc1 ZINC000000318929 342683369 /nfs/dbraw/zinc/68/33/69/342683369.db2.gz BALIATPFOUBDIU-UHFFFAOYSA-N -1 0 230.263 2.586 50 30 BFEARM O=[N+]([O-])c1ccc2c(c1)/C(=N\[O-])c1ccccc1-2 ZINC000012339523 342849296 /nfs/dbraw/zinc/84/92/96/342849296.db2.gz BAMLMBSOLTXBAZ-YPKPFQOOSA-N -1 0 240.218 2.802 50 30 BFEARM CCCCCCCC[S@](=O)CCC(=O)[O-] ZINC000017357186 342924326 /nfs/dbraw/zinc/92/43/26/342924326.db2.gz XVNOLOWZGLUMGU-OAHLLOKOSA-N -1 0 234.361 2.570 50 30 BFEARM CC(C)=NOC(=S)[N-]c1ccccc1 ZINC000004015174 398327785 /nfs/dbraw/zinc/32/77/85/398327785.db2.gz AYISXZITOSXLKX-UHFFFAOYSA-N -1 0 208.286 2.796 50 30 BFEARM CC[C@@](C)(S)[P@](=O)([O-])c1ccccc1 ZINC000022203521 343271910 /nfs/dbraw/zinc/27/19/10/343271910.db2.gz FNGIGSPBCHIEAZ-SNVBAGLBSA-N -1 0 230.269 2.638 50 30 BFEARM CSc1cc(-c2ccccc2)[n-]c(=O)c1C#N ZINC000013597585 343586209 /nfs/dbraw/zinc/58/62/09/343586209.db2.gz LMJDNUBVFKYAGS-UHFFFAOYSA-N -1 0 242.303 2.635 50 30 BFEARM C=C(C)Cn1c(=O)c2ccccc2[n-]c1=S ZINC000017729787 187370690 /nfs/dbraw/zinc/37/06/90/187370690.db2.gz WNLISRVBNBGUGG-UHFFFAOYSA-N -1 0 232.308 2.635 50 30 BFEARM Oc1ccc(Cl)cc1C=NOCC1CC1 ZINC000252630102 358217732 /nfs/dbraw/zinc/21/77/32/358217732.db2.gz 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