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/nfs/dbraw/zinc/81/54/54/573815454.db2.gz RMWVIRUDPWVCID-UHFFFAOYSA-N -1 0 199.231 1.796 10 30 ADEERM O=C[C@@H]1Cc2ccccc2[C@@H]1C(=O)[O-] 197839253 573817277 /nfs/dbraw/zinc/81/72/77/573817277.db2.gz NTAKUOSQKVKKMO-WCBMZHEXSA-N -1 0 190.198 1.226 10 30 ADEERM O=C[C@H]1Cc2ccccc2[C@@H]1C(=O)[O-] 197839241 573817417 /nfs/dbraw/zinc/81/74/17/573817417.db2.gz NTAKUOSQKVKKMO-PSASIEDQSA-N -1 0 190.198 1.226 10 30 ADEERM O=C[C@@H]1Cc2ccccc2[C@H]1C(=O)[O-] 197839229 573817508 /nfs/dbraw/zinc/81/75/08/573817508.db2.gz NTAKUOSQKVKKMO-WPRPVWTQSA-N -1 0 190.198 1.226 10 30 ADEERM N#Cc1cccc(CCC(=O)[O-])c1N 306923389 573817593 /nfs/dbraw/zinc/81/75/93/573817593.db2.gz ZWRUYVTXBUNEPQ-UHFFFAOYSA-N -1 0 190.202 1.158 10 30 ADEERM C=C(C)[C@@]1(O)CCCC[C@H]1CC(=O)[O-] 238135972 573817599 /nfs/dbraw/zinc/81/75/99/573817599.db2.gz RJGAGCHYPBPIEE-ONGXEEELSA-N -1 0 198.262 1.959 10 30 ADEERM Cc1c(F)cc(CC#N)cc1C(=O)[O-] 258147918 573817718 /nfs/dbraw/zinc/81/77/18/573817718.db2.gz TWIWQHRZIWOYPQ-UHFFFAOYSA-N -1 0 193.177 1.898 10 30 ADEERM C[C@@H](/N=C\c1cccc(O)c1)C(=O)[O-] 308447397 573817721 /nfs/dbraw/zinc/81/77/21/573817721.db2.gz NLQKVHJVMQBZLS-KLDHPSGWSA-N -1 0 193.202 1.284 10 30 ADEERM C=C(C)[C@@]1(O)CCC[C@H]1CC(=O)[O-] 238136182 573817744 /nfs/dbraw/zinc/81/77/44/573817744.db2.gz FNCIGJRFGFVBAI-WPRPVWTQSA-N -1 0 184.235 1.568 10 30 ADEERM CC(C)CCC1=C([O-])[C@@H](O)CC1=O 238138069 573818044 /nfs/dbraw/zinc/81/80/44/573818044.db2.gz BQTDEHWDWJOEQH-VIFPVBQESA-N -1 0 184.235 1.568 10 30 ADEERM C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]1C(=O)[O-] 100779811 573818479 /nfs/dbraw/zinc/81/84/79/573818479.db2.gz RGTMAXSVLBZNEL-XGEHTFHBSA-N -1 0 184.235 1.568 10 30 endogenous,in-man ADEERM COc1cc([O-])c(C#N)cc1C(C)=O 258145513 573818209 /nfs/dbraw/zinc/81/82/09/573818209.db2.gz SYYUUWYHPGOBJW-UHFFFAOYSA-N -1 0 191.186 1.475 10 30 ADEERM CC(=O)Cc1ccc([S-])cc1C#N 306920995 573818366 /nfs/dbraw/zinc/81/83/66/573818366.db2.gz OSJYIMWQWASQON-UHFFFAOYSA-N -1 0 191.255 1.978 10 30 ADEERM C=C(C)[C@@]1(O)CCC[C@@H]1CC(=O)[O-] 238136082 573818391 /nfs/dbraw/zinc/81/83/91/573818391.db2.gz FNCIGJRFGFVBAI-SCZZXKLOSA-N -1 0 184.235 1.568 10 30 ADEERM C=C(C)[C@@]1(O)CCCC[C@@H]1CC(=O)[O-] 238135916 573818423 /nfs/dbraw/zinc/81/84/23/573818423.db2.gz RJGAGCHYPBPIEE-KOLCDFICSA-N -1 0 198.262 1.959 10 30 ADEERM O=C[C@H]1Cc2ccccc2[C@H]1C(=O)[O-] 197839220 573818595 /nfs/dbraw/zinc/81/85/95/573818595.db2.gz NTAKUOSQKVKKMO-SCZZXKLOSA-N -1 0 190.198 1.226 10 30 ADEERM C=C(C)[C@H](C(=O)[O-])[C@]1(C)CO1 238137350 573819882 /nfs/dbraw/zinc/81/98/82/573819882.db2.gz INTHRSGOHINTFN-SVRRBLITSA-N -1 0 156.181 1.052 10 30 ADEERM Cc1c(C(F)F)cc(=O)[n-]c1C#N 238523816 573822324 /nfs/dbraw/zinc/82/23/24/573822324.db2.gz MVDVXDVUFKANFB-UHFFFAOYSA-N -1 0 184.145 1.905 10 30 ADEERM CC(C)CCC1=C([O-])[C@H](O)CC1=O 238138099 573821788 /nfs/dbraw/zinc/82/17/88/573821788.db2.gz BQTDEHWDWJOEQH-SECBINFHSA-N -1 0 184.235 1.568 10 30 ADEERM N#Cc1cc[n-]c(=O)c1OC(F)F 306936313 573821883 /nfs/dbraw/zinc/82/18/83/573821883.db2.gz JJTIVAUTCCCVEB-UHFFFAOYSA-N -1 0 186.117 1.260 10 30 ADEERM C[C@H](/N=C\c1cccc(O)c1)C(=O)[O-] 308447398 573822161 /nfs/dbraw/zinc/82/21/61/573822161.db2.gz NLQKVHJVMQBZLS-KSRYWAHESA-N -1 0 193.202 1.284 10 30 ADEERM CC(C)(C)C(=O)C(C#N)=N[O-] 238130638 573824041 /nfs/dbraw/zinc/82/40/41/573824041.db2.gz HKUKFRJFVCJEHC-YFKPBYRVSA-N -1 0 154.169 1.260 10 30 ADEERM C[C@]12C=C(C(=O)[O-])[C@H](CC1)C[C@@H]2C#N 238525406 573825148 /nfs/dbraw/zinc/82/51/48/573825148.db2.gz YALXGOYUIVVRTM-SOCHQFKDSA-N -1 0 191.230 1.957 10 30 ADEERM C=C(C)[C@H]1C(=O)CC[C@H]1C(=O)[O-] 238130688 573826872 /nfs/dbraw/zinc/82/68/72/573826872.db2.gz JLPDANZVTOMMLC-HTRCEHHLSA-N -1 0 168.192 1.242 10 30 ADEERM N#Cc1nc(C(=O)[O-])c(O)cc1Cl 257884717 573826920 /nfs/dbraw/zinc/82/69/20/573826920.db2.gz SKLYOSQWRHCHBO-UHFFFAOYSA-N -1 0 198.565 1.010 10 30 ADEERM C=C(CC(=O)[O-])[C@@H]1CCCS1 258149267 573828828 /nfs/dbraw/zinc/82/88/28/573828828.db2.gz KGRUHJKJXFMBIO-ZETCQYMHSA-N -1 0 172.249 1.913 10 30 ADEERM C=C(C)[C@H]1CC[C@H](O)C=C1C(=O)[O-] 238147504 573828925 /nfs/dbraw/zinc/82/89/25/573828925.db2.gz CHWMNIWNAMOMNV-JGVFFNPUSA-N -1 0 182.219 1.344 10 30 ADEERM CC(C)=CCC[C@@](C)(O)C#CC(=O)[O-] 238147719 573829282 /nfs/dbraw/zinc/82/92/82/573829282.db2.gz JQUMWFSFYDXAFQ-LLVKDONJSA-N -1 0 196.246 1.572 10 30 ADEERM C=C(C)c1cccc(C(=O)C(=O)[O-])c1 258142881 573833306 /nfs/dbraw/zinc/83/33/06/573833306.db2.gz SPFKICMCCLOHQA-UHFFFAOYSA-N -1 0 190.198 1.987 10 30 ADEERM Cn1ncc2c1CSC(C=O)=C2[O-] 238532408 573833320 /nfs/dbraw/zinc/83/33/20/573833320.db2.gz HDGCSLYMPZMMSE-XVNBXDOJSA-N -1 0 196.231 1.249 10 30 ADEERM C=CC[C@H](C)n1cc(CC(=O)[O-])nn1 715022501 573832649 /nfs/dbraw/zinc/83/26/49/573832649.db2.gz IIQFHDVERLXVKG-ZETCQYMHSA-N -1 0 195.222 1.042 10 30 ADEERM O=C(/C=N/[O-])Cc1ccccc1 143498405 573832787 /nfs/dbraw/zinc/83/27/87/573832787.db2.gz KUOABKDQSIVWSU-JXMROGBWSA-N -1 0 163.176 1.258 10 30 ADEERM O=C(Nc1ccccc1)/C(Cl)=N/[O-] 100946989 573834462 /nfs/dbraw/zinc/83/44/62/573834462.db2.gz KVHZABYCLTWVTG-XFFZJAGNSA-N -1 0 198.609 1.652 10 30 ADEERM CC(C)CNc1cc(C#N)[n-]c(=O)n1 258966587 573834144 /nfs/dbraw/zinc/83/41/44/573834144.db2.gz NGCSDOVNXRLWBC-UHFFFAOYSA-N -1 0 192.222 1.122 10 30 ADEERM C=C(C)[C@H](O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 238141784 573836733 /nfs/dbraw/zinc/83/67/33/573836733.db2.gz BETPTOMEBWBRHL-FXQIFTODSA-N -1 0 184.235 1.280 10 30 ADEERM Cc1c(C#N)cnc(C(F)F)c1[O-] 238533223 573836211 /nfs/dbraw/zinc/83/62/11/573836211.db2.gz QDFFCDYMGCRIJI-UHFFFAOYSA-N -1 0 184.145 1.905 10 30 ADEERM CC1=C([O-])C(Cl)=CC(=O)C1=O 238532106 573836225 /nfs/dbraw/zinc/83/62/25/573836225.db2.gz CHUJVXVJEQYIOV-UHFFFAOYSA-N -1 0 172.567 1.093 10 30 ADEERM Cc1c(C(F)F)[nH]cc(C#N)c1=O 238532547 573836655 /nfs/dbraw/zinc/83/66/55/573836655.db2.gz XOISWYYHBABSKK-UHFFFAOYSA-N -1 0 184.145 1.905 10 30 ADEERM CC[C@@H](C)N(CC(=O)[O-])[C@@H](C)C#N 43518244 573836969 /nfs/dbraw/zinc/83/69/69/573836969.db2.gz OYFKHXNHXUBTTM-SFYZADRCSA-N -1 0 184.239 1.084 10 30 ADEERM CC(C)(CC#N)[C@@H](C#N)C(=O)[O-] 238159002 573841143 /nfs/dbraw/zinc/84/11/43/573841143.db2.gz FJUCBHOCYFQXBQ-LURJTMIESA-N -1 0 166.180 1.151 10 30 ADEERM N#Cc1cc(=O)cc(-c2ncco2)[n-]1 259623107 573840680 /nfs/dbraw/zinc/84/06/80/573840680.db2.gz GZRAEXAJSWTGSW-UHFFFAOYSA-N -1 0 187.158 1.314 10 30 ADEERM C=C(C)C1=CC(=O)C(=O)C=C1[O-] 238156524 573841279 /nfs/dbraw/zinc/84/12/79/573841279.db2.gz JWQCJFMXIQHALR-UHFFFAOYSA-N -1 0 164.160 1.083 10 30 ADEERM CC(C)(CC#N)[C@H](C#N)C(=O)[O-] 238159028 573841458 /nfs/dbraw/zinc/84/14/58/573841458.db2.gz FJUCBHOCYFQXBQ-ZCFIWIBFSA-N -1 0 166.180 1.151 10 30 ADEERM Oc1ccc(CS)c(F)c1 258150269 573842656 /nfs/dbraw/zinc/84/26/56/573842656.db2.gz PJLUUJFGOGTVDX-UHFFFAOYSA-N -1 0 158.197 1.961 10 30 ADEERM C=C(C)c1cc(C(=O)[O-])ccn1 238156803 573842809 /nfs/dbraw/zinc/84/28/09/573842809.db2.gz CYJZLSZDPNPLAT-UHFFFAOYSA-N -1 0 163.176 1.813 10 30 ADEERM Cc1c(O)cc(C#N)cc1[S-] 238536685 573843410 /nfs/dbraw/zinc/84/34/10/573843410.db2.gz KGRMFJHNTXIOBG-UHFFFAOYSA-N -1 0 165.217 1.861 10 30 ADEERM CC[C@@H](C#N)N1CCC[C@@H]1CC(=O)[O-] 43543427 573843495 /nfs/dbraw/zinc/84/34/95/573843495.db2.gz WAFXEMJBUMULAF-DTWKUNHWSA-N -1 0 196.250 1.228 10 30 ADEERM Cc1oc(C)c(C(=O)[O-])c1C#N 238536925 573844976 /nfs/dbraw/zinc/84/49/76/573844976.db2.gz YAMCJRNUVHFSRU-UHFFFAOYSA-N -1 0 165.148 1.466 10 30 ADEERM CC[C@@H](C#N)N(CC(=O)[O-])C(C)C 43543399 573845012 /nfs/dbraw/zinc/84/50/12/573845012.db2.gz DZEFIDZAVMTIKA-QMMMGPOBSA-N -1 0 184.239 1.084 10 30 ADEERM CC(C)(C)[C@@H]1[C@H](C(=O)[O-])C1(C#N)C#N 238159706 573845709 /nfs/dbraw/zinc/84/57/09/573845709.db2.gz BIFMJVDZJOAAFY-RQJHMYQMSA-N -1 0 192.218 1.397 10 30 ADEERM C=C1[C@H](C(C)(C)C)[C@H]1C(=O)[O-] 238159450 573845310 /nfs/dbraw/zinc/84/53/10/573845310.db2.gz UYTDHPZNCZGREL-BQBZGAKWSA-N -1 0 154.209 1.919 10 30 ADEERM CC[C@@H](C#N)N(CCC(=O)[O-])C(C)C 43543401 573845347 /nfs/dbraw/zinc/84/53/47/573845347.db2.gz KAVMQGPOIMIYOD-VIFPVBQESA-N -1 0 198.266 1.474 10 30 ADEERM CC(C)[C@H]1CCC(=CO)C(=O)O1 238159685 573845572 /nfs/dbraw/zinc/84/55/72/573845572.db2.gz STOUWKZXMSKXEZ-HTQZYQBOSA-N -1 0 170.208 1.163 10 30 ADEERM C=CCCCCn1cnc(C(=O)[O-])c1 308453381 573845625 /nfs/dbraw/zinc/84/56/25/573845625.db2.gz CJIWCJJLYVUWJV-UHFFFAOYSA-N -1 0 194.234 1.938 10 30 ADEERM CC[C@@H](C#N)N(CCC(=O)[O-])C1CC1 43543381 573848590 /nfs/dbraw/zinc/84/85/90/573848590.db2.gz OFVKYRTXWAWIHS-QMMMGPOBSA-N -1 0 196.250 1.228 10 30 ADEERM CC[C@@H](C#N)N[C@@H](CC(C)C)C(=O)[O-] 43543437 573848069 /nfs/dbraw/zinc/84/80/69/573848069.db2.gz KHEZRPMCJANJTK-IUCAKERBSA-N -1 0 198.266 1.377 10 30 ADEERM CC[C@H](C#N)N[C@@H](CC(C)C)C(=O)[O-] 43543438 573848116 /nfs/dbraw/zinc/84/81/16/573848116.db2.gz KHEZRPMCJANJTK-BDAKNGLRSA-N -1 0 198.266 1.377 10 30 ADEERM CC[C@H](C#N)N(C)CCCC(=O)[O-] 43543436 573848228 /nfs/dbraw/zinc/84/82/28/573848228.db2.gz ZIWPVNBCLHWWPX-MRVPVSSYSA-N -1 0 184.239 1.085 10 30 ADEERM CC[C@@H](C#N)N[C@H](CC(C)C)C(=O)[O-] 43543439 573848395 /nfs/dbraw/zinc/84/83/95/573848395.db2.gz KHEZRPMCJANJTK-DTWKUNHWSA-N -1 0 198.266 1.377 10 30 ADEERM Cc1ccc2oc(/C=N/[O-])nc2c1 238539634 573849834 /nfs/dbraw/zinc/84/98/34/573849834.db2.gz KTHCKPCLVBSYHN-BJMVGYQFSA-N -1 0 176.175 1.944 10 30 ADEERM Cc1c([O-])ccc(C#N)c1C#N 238539088 573850303 /nfs/dbraw/zinc/85/03/03/573850303.db2.gz QMVUGVCGDSWDFQ-UHFFFAOYSA-N -1 0 158.160 1.444 10 30 ADEERM C=C(C)[C@@H]1C(=O)CC[C@@H]1C(=O)[O-] 238150716 573851935 /nfs/dbraw/zinc/85/19/35/573851935.db2.gz JLPDANZVTOMMLC-XPUUQOCRSA-N -1 0 168.192 1.242 10 30 ADEERM C=C(C)[C@]1(O)CCCC[C@H]1CC(=O)[O-] 238154399 573854345 /nfs/dbraw/zinc/85/43/45/573854345.db2.gz RJGAGCHYPBPIEE-GXSJLCMTSA-N -1 0 198.262 1.959 10 30 ADEERM CC(=O)Oc1cccc(C#N)c1O 205349860 573856072 /nfs/dbraw/zinc/85/60/72/573856072.db2.gz KSOIBWQUFJXVOO-UHFFFAOYSA-N -1 0 177.159 1.189 10 30 ADEERM C=C(C)[C@]1(O)CCC[C@H]1CC(=O)[O-] 238154556 573855799 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