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MDRCVOSOQRGKQU-ILHSFALHSA-N -1 0 194.274 3.298 10 0 AGAERM CC(C)[C@H](CCC(=O)[O-])C1CCCC1 214237187 571737211 /nfs/dbraw/zinc/73/72/11/571737211.db2.gz HZPLIEFFQPKFDV-NSHDSACASA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)[C@@H](CCC(=O)[O-])C1CCCC1 214237143 571737371 /nfs/dbraw/zinc/73/73/71/571737371.db2.gz HZPLIEFFQPKFDV-LLVKDONJSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)C[C@H](C)[C@H]1[C@@H](C(=O)[O-])C1(C)C 301001339 571744558 /nfs/dbraw/zinc/74/45/58/571744558.db2.gz MYCHDJFLOCJFAI-GUBZILKMSA-N -1 0 198.306 3.025 10 0 AGAERM CC(C)C[C@H](C)[C@H]1[C@H](C(=O)[O-])C1(C)C 301001341 571744863 /nfs/dbraw/zinc/74/48/63/571744863.db2.gz MYCHDJFLOCJFAI-LPEHRKFASA-N -1 0 198.306 3.025 10 0 AGAERM CC(C)C[C@H](C)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 301001338 571745303 /nfs/dbraw/zinc/74/53/03/571745303.db2.gz MYCHDJFLOCJFAI-AEJSXWLSSA-N -1 0 198.306 3.025 10 0 AGAERM CC(C)C[C@H](C)[C@@H]1[C@H](C(=O)[O-])C1(C)C 301001340 571745689 /nfs/dbraw/zinc/74/56/89/571745689.db2.gz MYCHDJFLOCJFAI-IVZWLZJFSA-N -1 0 198.306 3.025 10 0 AGAERM C/C=C/C=C/CC/C=C/C=C/C(=O)[O-] 15146178 571757565 /nfs/dbraw/zinc/75/75/65/571757565.db2.gz RUQFLFFSSDCHKE-BDPLZKCDSA-N -1 0 192.258 3.096 10 0 AGAERM CC/C=C/C/C=C\C/C=C/CC(=O)[O-] 15146208 571757641 /nfs/dbraw/zinc/75/76/41/571757641.db2.gz CTFJSBPSFUSONR-BXPSWRNBSA-N -1 0 194.274 3.320 10 0 AGAERM CC[C@@H](C)/C=C(C)/C=C/C=C/C(=O)[O-] 15119691 571758118 /nfs/dbraw/zinc/75/81/18/571758118.db2.gz LXNHZKFVVKUCQE-CNJHHORUSA-N -1 0 194.274 3.176 10 0 AGAERM CC[C@H](C)/C=C(C)/C=C/C=C/C(=O)[O-] 15119692 571758211 /nfs/dbraw/zinc/75/82/11/571758211.db2.gz LXNHZKFVVKUCQE-GNSHKHSOSA-N -1 0 194.274 3.176 10 0 AGAERM CCCCC/C=C\[C@@H](C)CC(=O)[O-] 14591088 571759403 /nfs/dbraw/zinc/75/94/03/571759403.db2.gz WZZXDQPNKLAUNI-GQYWMQPJSA-N -1 0 184.279 3.234 10 0 endogenous,in-man AGAERM CCCCC/C=C\[C@H](C)CC(=O)[O-] 14591089 571759802 /nfs/dbraw/zinc/75/98/02/571759802.db2.gz WZZXDQPNKLAUNI-DMEOUFDRSA-N -1 0 184.279 3.234 10 0 endogenous,in-man AGAERM CCCC[C@@]1(C(=O)[O-])CCC[C@H]1C 142296289 571766781 /nfs/dbraw/zinc/76/67/81/571766781.db2.gz XHVNJFJFOPFCNK-MWLCHTKSSA-N -1 0 184.279 3.068 10 0 AGAERM C[C@H](C/C=C\C(=O)[O-])CC(C)(C)C 38637585 571770701 /nfs/dbraw/zinc/77/07/01/571770701.db2.gz PUKIIUAGWAFYPN-WILPJHFFSA-N -1 0 184.279 3.090 10 0 AGAERM CC1=CC[C@H](C/C=C\C(=O)[O-])C1(C)C 38637608 571770929 /nfs/dbraw/zinc/77/09/29/571770929.db2.gz YRIPPWABYROTJJ-OAQKJQOQSA-N -1 0 194.274 3.010 10 0 AGAERM CC[C@@H](C)c1ccc(C)c(C(=O)[O-])c1 142661528 571774621 /nfs/dbraw/zinc/77/46/21/571774621.db2.gz MFKRBQYVRVCOND-MRVPVSSYSA-N -1 0 192.258 3.207 10 0 AGAERM O=C([O-])C1CCC(CC2CCC2)CC1 1673963 571781560 /nfs/dbraw/zinc/78/15/60/571781560.db2.gz PRBZATVNPVCJKR-UHFFFAOYSA-N -1 0 196.290 3.068 10 0 AGAERM CC[C@@H](C[C@@H](C)CC(C)C)C(=O)[O-] 301009582 571781923 /nfs/dbraw/zinc/78/19/23/571781923.db2.gz YNYTVZKXDIZQFI-UWVGGRQHSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@@H](C[C@H](C)CC(C)C)C(=O)[O-] 301009584 571782074 /nfs/dbraw/zinc/78/20/74/571782074.db2.gz YNYTVZKXDIZQFI-ZJUUUORDSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@H](C[C@@H](C)CC(C)C)C(=O)[O-] 301009583 571782213 /nfs/dbraw/zinc/78/22/13/571782213.db2.gz YNYTVZKXDIZQFI-VHSXEESVSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@H](C[C@H](C)CC(C)C)C(=O)[O-] 301009581 571782739 /nfs/dbraw/zinc/78/27/39/571782739.db2.gz YNYTVZKXDIZQFI-NXEZZACHSA-N -1 0 186.295 3.170 10 0 AGAERM O=C([O-])C1CC(C2CCCCCC2)C1 1845026 571786362 /nfs/dbraw/zinc/78/63/62/571786362.db2.gz YYUXOFUWSOGMGC-UHFFFAOYSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])CC12CCCCC1CCCC2 1729877 571784421 /nfs/dbraw/zinc/78/44/21/571784421.db2.gz QEDITDACGFXAQH-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM CCc1ccc([S-])cc1Cl 140162234 571788369 /nfs/dbraw/zinc/78/83/69/571788369.db2.gz CCVDKWIJICDVDT-UHFFFAOYSA-N -1 0 172.680 3.191 10 0 AGAERM CCSC(=S)[N-]c1ccccc1 2019853 571790652 /nfs/dbraw/zinc/79/06/52/571790652.db2.gz GWCGONFKYSQUBK-UHFFFAOYSA-N -1 0 197.328 3.137 10 0 AGAERM [S-]c1ccc(Cl)c2cccnc12 37632922 571791250 /nfs/dbraw/zinc/79/12/50/571791250.db2.gz RXZUTASZHJOZKP-UHFFFAOYSA-N -1 0 195.674 3.177 10 0 AGAERM CCCCC[C@@]1(C)[C@@H](C(=O)[O-])C1(C)C 301020252 571798647 /nfs/dbraw/zinc/79/86/47/571798647.db2.gz PUYQIDFTZBHBAU-CABZTGNLSA-N -1 0 198.306 3.314 10 0 AGAERM C=Cc1ccc2ccccc2c1C(=O)[O-] 113690211 571795540 /nfs/dbraw/zinc/79/55/40/571795540.db2.gz MISYYDHMQJZYMH-UHFFFAOYSA-N -1 0 198.221 3.181 10 0 AGAERM CCCCC[C@@]1(C)[C@H](C(=O)[O-])C1(C)C 301020254 571797585 /nfs/dbraw/zinc/79/75/85/571797585.db2.gz PUYQIDFTZBHBAU-SKDRFNHKSA-N -1 0 198.306 3.314 10 0 AGAERM CCCCC[C@]1(C)[C@@H](C(=O)[O-])C1(C)C 301020253 571799617 /nfs/dbraw/zinc/79/96/17/571799617.db2.gz PUYQIDFTZBHBAU-JOYOIKCWSA-N -1 0 198.306 3.314 10 0 AGAERM CCCCC[C@]1(C)[C@H](C(=O)[O-])C1(C)C 301020251 571799871 /nfs/dbraw/zinc/79/98/71/571799871.db2.gz PUYQIDFTZBHBAU-BXKDBHETSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)C[C@@H](C(=O)[O-])C1CCCCC1 74237069 571806433 /nfs/dbraw/zinc/80/64/33/571806433.db2.gz VIMMNQBXCRKFQA-LLVKDONJSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)C[C@H](C(=O)[O-])C1CCCCC1 74237067 571807040 /nfs/dbraw/zinc/80/70/40/571807040.db2.gz VIMMNQBXCRKFQA-NSHDSACASA-N -1 0 198.306 3.314 10 0 AGAERM CCCC1(CCC)[C@@H](C(=O)[O-])C1(C)C 301025806 571816380 /nfs/dbraw/zinc/81/63/80/571816380.db2.gz RVPFGSZHYWBJSL-VIFPVBQESA-N -1 0 198.306 3.314 10 0 AGAERM CCCC1(CCC)[C@H](C(=O)[O-])C1(C)C 301025805 571816622 /nfs/dbraw/zinc/81/66/22/571816622.db2.gz RVPFGSZHYWBJSL-SECBINFHSA-N -1 0 198.306 3.314 10 0 AGAERM CCCC[C@@H](C(=O)[O-])c1cccs1 75600876 571822105 /nfs/dbraw/zinc/82/21/05/571822105.db2.gz QIXHTQPHNMRAOT-MRVPVSSYSA-N -1 0 198.287 3.107 10 0 AGAERM CC[C@@H]1CCC[C@@H](C[C@H](C)C(=O)[O-])C1 251888748 571823524 /nfs/dbraw/zinc/82/35/24/571823524.db2.gz VVGXBOIJHROODR-AXFHLTTASA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@@H]1CCCC[C@@H]1C[C@H](C)C(=O)[O-] 251860753 571827266 /nfs/dbraw/zinc/82/72/66/571827266.db2.gz STRMHPSKINNLEG-HBNTYKKESA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@@H]1CCC[C@H](C[C@H](C)C(=O)[O-])C1 251888750 571827744 /nfs/dbraw/zinc/82/77/44/571827744.db2.gz VVGXBOIJHROODR-HBNTYKKESA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)CC[C@@]1(C)[C@H](C(=O)[O-])C1(C)C 301038159 571833008 /nfs/dbraw/zinc/83/30/08/571833008.db2.gz XYWKMYOFTNLQQK-SKDRFNHKSA-N -1 0 198.306 3.170 10 0 AGAERM CC(C)CC[C@]1(C)[C@@H](C(=O)[O-])C1(C)C 301038158 571834109 /nfs/dbraw/zinc/83/41/09/571834109.db2.gz XYWKMYOFTNLQQK-JOYOIKCWSA-N -1 0 198.306 3.170 10 0 AGAERM CC(C)CC[C@@]1(C)[C@@H](C(=O)[O-])C1(C)C 301038157 571834430 /nfs/dbraw/zinc/83/44/30/571834430.db2.gz XYWKMYOFTNLQQK-CABZTGNLSA-N -1 0 198.306 3.170 10 0 AGAERM CC(C)CC[C@]1(C)[C@H](C(=O)[O-])C1(C)C 301038156 571834801 /nfs/dbraw/zinc/83/48/01/571834801.db2.gz XYWKMYOFTNLQQK-BXKDBHETSA-N -1 0 198.306 3.170 10 0 AGAERM O=C([O-])C[C@H]1CCC[C@H]1C1CCCC1 205376335 571835474 /nfs/dbraw/zinc/83/54/74/571835474.db2.gz OKDXBPGJORPINS-MNOVXSKESA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@@H]1CCC[C@@H]1C1CCCC1 205376382 571835482 /nfs/dbraw/zinc/83/54/82/571835482.db2.gz OKDXBPGJORPINS-WDEREUQCSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@H]1CCC[C@@H]1C1CCCC1 205376347 571836233 /nfs/dbraw/zinc/83/62/33/571836233.db2.gz OKDXBPGJORPINS-GHMZBOCLSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@@H]1CCC[C@H]1C1CCCC1 205376362 571836364 /nfs/dbraw/zinc/83/63/64/571836364.db2.gz OKDXBPGJORPINS-QWRGUYRKSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@H]1CC[C@@H](C2CCCC2)C1 205378879 571837858 /nfs/dbraw/zinc/83/78/58/571837858.db2.gz CJQNAHUCNPWOAZ-GXSJLCMTSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@@H]1CC[C@@H](C2CCCC2)C1 205378906 571838605 /nfs/dbraw/zinc/83/86/05/571838605.db2.gz CJQNAHUCNPWOAZ-MWLCHTKSSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])C[C@@H]1CC[C@H](C2CCCC2)C1 205378915 571838685 /nfs/dbraw/zinc/83/86/85/571838685.db2.gz CJQNAHUCNPWOAZ-KOLCDFICSA-N -1 0 196.290 3.068 10 0 AGAERM CC1=CCCC(C)(C)/C1=C\CC(=O)[O-] 206395099 571840484 /nfs/dbraw/zinc/84/04/84/571840484.db2.gz YUYXDPPUZUFHBJ-POHAHGRESA-N -1 0 194.274 3.154 10 0 AGAERM CCCCC[C@@](C)(CC)CC(=O)[O-] 5783333 571848411 /nfs/dbraw/zinc/84/84/11/571848411.db2.gz OTRQRRQQUZOIIT-LLVKDONJSA-N -1 0 186.295 3.458 10 0 AGAERM CC1=CC[C@@H](C/C=C/C(=O)[O-])C1(C)C 38637614 571850821 /nfs/dbraw/zinc/85/08/21/571850821.db2.gz YRIPPWABYROTJJ-DFVUYQKZSA-N -1 0 194.274 3.010 10 0 AGAERM C[C@@H]1CC[C@@H](CCCC(=O)[O-])[C@H](C)C1 300720397 571850918 /nfs/dbraw/zinc/85/09/18/571850918.db2.gz BGTUMICLWWWKQP-GMTAPVOTSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@@H](C/C=C/C(=O)[O-])CC(C)(C)C 38637582 571851112 /nfs/dbraw/zinc/85/11/12/571851112.db2.gz PUKIIUAGWAFYPN-IWGCBNPKSA-N -1 0 184.279 3.090 10 0 AGAERM C[C@@H]1CC[C@H](CCCC(=O)[O-])[C@H](C)C1 300720398 571851564 /nfs/dbraw/zinc/85/15/64/571851564.db2.gz BGTUMICLWWWKQP-MXWKQRLJSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@H]1C[C@H](C)CC[C@H]1CCCC(=O)[O-] 300720399 571852189 /nfs/dbraw/zinc/85/21/89/571852189.db2.gz BGTUMICLWWWKQP-OUAUKWLOSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@H]1C[C@H](C)CC[C@@H]1CCCC(=O)[O-] 300720400 571852728 /nfs/dbraw/zinc/85/27/28/571852728.db2.gz BGTUMICLWWWKQP-VWYCJHECSA-N -1 0 198.306 3.314 10 0 AGAERM CC1=CC[C@H](C/C=C/C(=O)[O-])C1(C)C 38637610 571853369 /nfs/dbraw/zinc/85/33/69/571853369.db2.gz YRIPPWABYROTJJ-RWCYGVJQSA-N -1 0 194.274 3.010 10 0 AGAERM CC[C@H]1CCCC[C@@H]1CCCC(=O)[O-] 300722706 571854855 /nfs/dbraw/zinc/85/48/55/571854855.db2.gz AOUXDDCZKWSRLG-WDEREUQCSA-N -1 0 198.306 3.458 10 0 AGAERM CC[C@H]1CCCC[C@H]1CCCC(=O)[O-] 300722705 571856077 /nfs/dbraw/zinc/85/60/77/571856077.db2.gz AOUXDDCZKWSRLG-QWRGUYRKSA-N -1 0 198.306 3.458 10 0 AGAERM Cc1cc(C)c(Cl)c([O-])c1Cl 6069756 571856821 /nfs/dbraw/zinc/85/68/21/571856821.db2.gz PRIUZKZUQWJQAA-UHFFFAOYSA-N -1 0 191.057 3.316 10 0 AGAERM CC(C)(C)[C@@]12CCCC[C@]1(C(=O)[O-])C2 196118210 571857614 /nfs/dbraw/zinc/85/76/14/571857614.db2.gz CGKANXKMSNKKIC-NEPJUHHUSA-N -1 0 196.290 3.068 10 0 AGAERM CCCCC/C=C/C=C(/C)C(=O)[O-] 144566039 571857663 /nfs/dbraw/zinc/85/76/63/571857663.db2.gz WRDPKCHPTDFGIM-GOJKSUSPSA-N -1 0 182.263 3.154 10 0 AGAERM CC[C@@H](CCCC(=O)[O-])c1ccco1 300724628 571858642 /nfs/dbraw/zinc/85/86/42/571858642.db2.gz CTEZOLBFTPFGNN-VIFPVBQESA-N -1 0 196.246 3.028 10 0 AGAERM CC(C)(C)[C@]12CCCC[C@@]1(C(=O)[O-])C2 196118233 571858678 /nfs/dbraw/zinc/85/86/78/571858678.db2.gz CGKANXKMSNKKIC-NWDGAFQWSA-N -1 0 196.290 3.068 10 0 AGAERM CC[C@H](CCCC(=O)[O-])c1ccco1 300724626 571859870 /nfs/dbraw/zinc/85/98/70/571859870.db2.gz CTEZOLBFTPFGNN-SECBINFHSA-N -1 0 196.246 3.028 10 0 AGAERM C[C@@H]1CCC[C@H](CCCC(=O)[O-])CC1 300726309 571861269 /nfs/dbraw/zinc/86/12/69/571861269.db2.gz DFTKASJDDGDJLG-GHMZBOCLSA-N -1 0 198.306 3.458 10 0 AGAERM C[C@H]1CCC[C@H](CCCC(=O)[O-])CC1 300726312 571861213 /nfs/dbraw/zinc/86/12/13/571861213.db2.gz DFTKASJDDGDJLG-WDEREUQCSA-N -1 0 198.306 3.458 10 0 AGAERM C[C@H]1CCC[C@@H](CCCC(=O)[O-])CC1 300726311 571861737 /nfs/dbraw/zinc/86/17/37/571861737.db2.gz DFTKASJDDGDJLG-QWRGUYRKSA-N -1 0 198.306 3.458 10 0 AGAERM C[C@@H]1CCC[C@@H](CCCC(=O)[O-])CC1 300726310 571862637 /nfs/dbraw/zinc/86/26/37/571862637.db2.gz DFTKASJDDGDJLG-MNOVXSKESA-N -1 0 198.306 3.458 10 0 AGAERM CCCC1CCC(=C(C)C(=O)[O-])CC1 29330853 571864074 /nfs/dbraw/zinc/86/40/74/571864074.db2.gz CTKQRVZGSPNVRP-UHFFFAOYSA-N -1 0 196.290 3.378 10 0 AGAERM CCC(C(=O)[O-])=C1CCCCCC1 29322080 571865221 /nfs/dbraw/zinc/86/52/21/571865221.db2.gz RATRSDJDWFYOKA-UHFFFAOYSA-N -1 0 182.263 3.132 10 0 AGAERM O=C([O-])C1(CCC2CCCC2)CCC1 300738121 571866985 /nfs/dbraw/zinc/86/69/85/571866985.db2.gz HSFKLMYXNDMPDR-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM CC1(C)CC[C@@H](CCCC(=O)[O-])C1 300737757 571867007 /nfs/dbraw/zinc/86/70/07/571867007.db2.gz GVLRJEHDAPOOGX-SECBINFHSA-N -1 0 184.279 3.068 10 0 AGAERM CC1(C)CC[C@H](CCCC(=O)[O-])C1 300737758 571867595 /nfs/dbraw/zinc/86/75/95/571867595.db2.gz GVLRJEHDAPOOGX-VIFPVBQESA-N -1 0 184.279 3.068 10 0 AGAERM 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196.290 3.112 10 0 AGAERM C/C=C\[C@H](C)C(C(=O)[O-])[C@@H](C)/C=C\C 687727998 571904674 /nfs/dbraw/zinc/90/46/74/571904674.db2.gz MGLKYTNOOAQSAT-CILPWZBASA-N -1 0 196.290 3.112 10 0 AGAERM CC1(C)CCC(=C/C=C\C(=O)[O-])CC1 308461357 571907536 /nfs/dbraw/zinc/90/75/36/571907536.db2.gz XEBOBICZKPATBJ-HYXAFXHYSA-N -1 0 194.274 3.154 10 0 AGAERM C[C@@H]1/C(=C\C=C/C(=O)[O-])CCC[C@H]1C 308467560 571906746 /nfs/dbraw/zinc/90/67/46/571906746.db2.gz NIUBNJDGWRDWLD-MROQVCNRSA-N -1 0 194.274 3.010 10 0 AGAERM CC[C@H](C)c1ccc(C(=O)[O-])c(C)c1 39185460 571907835 /nfs/dbraw/zinc/90/78/35/571907835.db2.gz LZOLNOGPKPPWHQ-QMMMGPOBSA-N -1 0 192.258 3.207 10 0 AGAERM Cc1cc([S-])c(C(C)(C)C)cc1O 39185613 571908199 /nfs/dbraw/zinc/90/81/99/571908199.db2.gz SUADQPGYKXDMID-UHFFFAOYSA-N -1 0 196.315 3.287 10 0 AGAERM CC[C@@H](C)c1ccc(C(=O)[O-])c(C)c1 39185459 571908308 /nfs/dbraw/zinc/90/83/08/571908308.db2.gz LZOLNOGPKPPWHQ-MRVPVSSYSA-N -1 0 192.258 3.207 10 0 AGAERM C[C@@H]1CCC/C(=C/C=C\C(=O)[O-])[C@@H]1C 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RZPKSVVOCOMTTP-GXSJLCMTSA-N -1 0 196.290 3.234 10 0 AGAERM C/C=C\[C@H](C)C/C=C\CCC(=O)[O-] 308027387 572447441 /nfs/dbraw/zinc/44/74/41/572447441.db2.gz YQJSLZSMDQLMRW-HMLMRQOVSA-N -1 0 182.263 3.010 10 0 AGAERM C/C=C/[C@H](C)C/C=C\CCC(=O)[O-] 308027388 572448702 /nfs/dbraw/zinc/44/87/02/572448702.db2.gz YQJSLZSMDQLMRW-QTPIIXHVSA-N -1 0 182.263 3.010 10 0 AGAERM CCCCC1=CC[C@H](C(=O)[O-])[C@H](C)C1 238240692 572449286 /nfs/dbraw/zinc/44/92/86/572449286.db2.gz BYAWWHDWEYYXLY-KOLCDFICSA-N -1 0 196.290 3.234 10 0 AGAERM CCCCC1=C[C@H](C)[C@@H](C(=O)[O-])CC1 238241361 572449468 /nfs/dbraw/zinc/44/94/68/572449468.db2.gz RZPKSVVOCOMTTP-ONGXEEELSA-N -1 0 196.290 3.234 10 0 AGAERM C/C=C\[C@H](C)C/C=C/CCC(=O)[O-] 308027389 572450314 /nfs/dbraw/zinc/45/03/14/572450314.db2.gz YQJSLZSMDQLMRW-TXDWBPOJSA-N -1 0 182.263 3.010 10 0 AGAERM CCC[C@@H](C)CCC[C@@H](C)C(=O)[O-] 238247104 572452167 /nfs/dbraw/zinc/45/21/67/572452167.db2.gz DDDGOBVRKQIZJF-NXEZZACHSA-N -1 0 186.295 3.314 10 0 AGAERM CCC1CCC(CCCC(=O)[O-])CC1 238245242 572452326 /nfs/dbraw/zinc/45/23/26/572452326.db2.gz MVGFOPZRCKPLBF-UHFFFAOYSA-N -1 0 198.306 3.458 10 0 AGAERM CCCCC[C@@]1(C(=O)[O-])C=CCCC1 238245416 572452963 /nfs/dbraw/zinc/45/29/63/572452963.db2.gz LIGAJJXXEDKQKJ-GFCCVEGCSA-N -1 0 196.290 3.378 10 0 AGAERM CCCCCc1cc(C)c(C(=O)[O-])o1 238247197 572453072 /nfs/dbraw/zinc/45/30/72/572453072.db2.gz XUIQOFLCVOSHCB-UHFFFAOYSA-N -1 0 196.246 3.019 10 0 AGAERM O=C([O-])CC1(CC2CCCCC2)CC1 74241394 572453309 /nfs/dbraw/zinc/45/33/09/572453309.db2.gz BYYHSRACXNMKSA-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM CCC[C@H](C)CCC[C@@H](C)C(=O)[O-] 238247128 572454370 /nfs/dbraw/zinc/45/43/70/572454370.db2.gz DDDGOBVRKQIZJF-VHSXEESVSA-N -1 0 186.295 3.314 10 0 AGAERM CCCC[C@@H](CC(=O)[O-])C(C)(C)C 238256432 572465821 /nfs/dbraw/zinc/46/58/21/572465821.db2.gz YFJQFMAZXSUOEC-VIFPVBQESA-N -1 0 186.295 3.314 10 0 AGAERM CC(C)=CC/C(C)=C/CCC(=O)[O-] 308036932 572467310 /nfs/dbraw/zinc/46/73/10/572467310.db2.gz XBSXQLUIMWZPTK-BJMVGYQFSA-N -1 0 182.263 3.154 10 0 AGAERM CCC[C@H](C)[C@H](C(=O)[O-])[C@@H]1C=CCC1 238258500 572467973 /nfs/dbraw/zinc/46/79/73/572467973.db2.gz UFWRMXLBDMULCG-AXFHLTTASA-N -1 0 196.290 3.090 10 0 AGAERM CCC[C@H](C)[C@@H](CC)CCC(=O)[O-] 238257733 572467982 /nfs/dbraw/zinc/46/79/82/572467982.db2.gz IRZFCEPTLJDITI-UWVGGRQHSA-N -1 0 186.295 3.314 10 0 AGAERM CCC[C@@H](C)[C@@H](CC)CCC(=O)[O-] 238257947 572468926 /nfs/dbraw/zinc/46/89/26/572468926.db2.gz IRZFCEPTLJDITI-ZJUUUORDSA-N -1 0 186.295 3.314 10 0 AGAERM CC[C@@H](C/C(C)=C(/C)Cl)C(=O)[O-] 238258340 572470128 /nfs/dbraw/zinc/47/01/28/572470128.db2.gz IMXOZDJBKDCSPI-UAPHAKCISA-N -1 0 190.670 3.020 10 0 AGAERM CCCC/C=C(\CC)[C@H](C)C(=O)[O-] 308038637 572470221 /nfs/dbraw/zinc/47/02/21/572470221.db2.gz ZYSIGKMAAXVIFL-WKMLFNHBSA-N -1 0 184.279 3.234 10 0 AGAERM CCC[C@H](C)c1ccc(C(=O)[O-])s1 238260406 572472546 /nfs/dbraw/zinc/47/25/46/572472546.db2.gz CZYRFLLMMIDFJA-ZETCQYMHSA-N -1 0 198.287 3.350 10 0 AGAERM C/C=C/C=C\C(C)(C)CCC(=O)[O-] 308038034 572470503 /nfs/dbraw/zinc/47/05/03/572470503.db2.gz YOMJFECXMIUEMT-LMJRQTCTSA-N -1 0 182.263 3.010 10 0 AGAERM C/C=C/C=C/C(C)(C)CCC(=O)[O-] 308038032 572471797 /nfs/dbraw/zinc/47/17/97/572471797.db2.gz YOMJFECXMIUEMT-DVBIZMGNSA-N -1 0 182.263 3.010 10 0 AGAERM CCC[C@@H](C)c1ccc(C(=O)[O-])s1 238261439 572472130 /nfs/dbraw/zinc/47/21/30/572472130.db2.gz CZYRFLLMMIDFJA-SSDOTTSWSA-N -1 0 198.287 3.350 10 0 AGAERM CCCC/C=C(\CC)[C@@H](C)C(=O)[O-] 308038636 572472254 /nfs/dbraw/zinc/47/22/54/572472254.db2.gz ZYSIGKMAAXVIFL-NCXKZPMSSA-N -1 0 184.279 3.234 10 0 AGAERM CC[C@@H](CCC(C)(C)C)CC(=O)[O-] 238260504 572473752 /nfs/dbraw/zinc/47/37/52/572473752.db2.gz WYFUWFXEFDLOST-VIFPVBQESA-N -1 0 186.295 3.314 10 0 AGAERM CCC[C@@H](C)[C@H](CC)CCC(=O)[O-] 238259311 572474052 /nfs/dbraw/zinc/47/40/52/572474052.db2.gz IRZFCEPTLJDITI-NXEZZACHSA-N -1 0 186.295 3.314 10 0 AGAERM CCC[C@H](C)[C@H](CC)CCC(=O)[O-] 238259230 572474735 /nfs/dbraw/zinc/47/47/35/572474735.db2.gz IRZFCEPTLJDITI-VHSXEESVSA-N -1 0 186.295 3.314 10 0 AGAERM C/C=C(C(=O)[O-])\C(C)=C/CCCC 238260087 572474832 /nfs/dbraw/zinc/47/48/32/572474832.db2.gz SQOZEMMWLXDBSY-JMJQRBITSA-N -1 0 182.263 3.154 10 0 AGAERM CCCOc1ccc(CC)cc1[S-] 238259335 572474948 /nfs/dbraw/zinc/47/49/48/572474948.db2.gz VEACDJALCDEFAB-UHFFFAOYSA-N -1 0 196.315 3.327 10 0 AGAERM CC[C@@H](CCC1CCCC1)C(=O)[O-] 238260995 572476052 /nfs/dbraw/zinc/47/60/52/572476052.db2.gz KVGARBCZOOCBFP-JTQLQIEISA-N -1 0 184.279 3.068 10 0 AGAERM CC[C@@H](CCCC1CCCC1)C(=O)[O-] 238261399 572476507 /nfs/dbraw/zinc/47/65/07/572476507.db2.gz VGRWTMBMOHYTSR-NSHDSACASA-N -1 0 198.306 3.458 10 0 AGAERM CC[C@@H](CCCC(C)(C)C)C(=O)[O-] 238261219 572477088 /nfs/dbraw/zinc/47/70/88/572477088.db2.gz WOGDTFVUDLFBND-VIFPVBQESA-N -1 0 186.295 3.314 10 0 AGAERM C=CCCCCCC[C@H](C)C(=O)[O-] 114458305 572481246 /nfs/dbraw/zinc/48/12/46/572481246.db2.gz HWYNXJFFASVMKZ-JTQLQIEISA-N -1 0 184.279 3.234 10 0 AGAERM CC(C)c1cccc(Cl)c1C(=O)[O-] 141346318 572482252 /nfs/dbraw/zinc/48/22/52/572482252.db2.gz QLWWZHOFYAIUAU-UHFFFAOYSA-N -1 0 198.649 3.162 10 0 AGAERM CC[C@@H](CCCCCCF)C(=O)[O-] 238261536 572484053 /nfs/dbraw/zinc/48/40/53/572484053.db2.gz LIRMWABNIPCENS-VIFPVBQESA-N -1 0 190.258 3.017 10 0 AGAERM CC[C@@H](CCCCCF)CC(=O)[O-] 238261579 572485154 /nfs/dbraw/zinc/48/51/54/572485154.db2.gz HWSCDPFLCXPDOC-VIFPVBQESA-N -1 0 190.258 3.017 10 0 AGAERM CCCCc1cccc(C)c1C(=O)[O-] 238265010 572487039 /nfs/dbraw/zinc/48/70/39/572487039.db2.gz DJBZLXRJERONAB-UHFFFAOYSA-N -1 0 192.258 3.036 10 0 AGAERM CC[C@@H](CC[C@@H]1CC=CCC1)C(=O)[O-] 238268114 572494410 /nfs/dbraw/zinc/49/44/10/572494410.db2.gz RRCFMVWVJFYIQB-MNOVXSKESA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@@H](CC[C@H]1CC=CCC1)C(=O)[O-] 238267991 572494849 /nfs/dbraw/zinc/49/48/49/572494849.db2.gz RRCFMVWVJFYIQB-QWRGUYRKSA-N -1 0 196.290 3.234 10 0 AGAERM CCCCC/C=C(\C)CCC(=O)[O-] 207499500 572500102 /nfs/dbraw/zinc/50/01/02/572500102.db2.gz KLNVPRRIWXIQSU-JXMROGBWSA-N -1 0 184.279 3.378 10 0 AGAERM CC[C@](C)(CCC(C)C)CC(=O)[O-] 238276648 572505280 /nfs/dbraw/zinc/50/52/80/572505280.db2.gz RZSQPPNURIHOBT-LLVKDONJSA-N -1 0 186.295 3.314 10 0 AGAERM CC[C@](C)(CC(=O)[O-])C1CCCC1 238276316 572506270 /nfs/dbraw/zinc/50/62/70/572506270.db2.gz HDRYKJRZCMOMJQ-LLVKDONJSA-N -1 0 184.279 3.068 10 0 AGAERM CC/C(=C/CC(=O)[O-])c1ccsc1 238278338 572510328 /nfs/dbraw/zinc/51/03/28/572510328.db2.gz FLDDLCPKIOHNOH-BAQGIRSFSA-N -1 0 196.271 3.016 10 0 AGAERM CC/C(=C/CC(=O)[O-])c1cccs1 238278319 572511219 /nfs/dbraw/zinc/51/12/19/572511219.db2.gz HRKSBLIBNJDCKH-YVMONPNESA-N -1 0 196.271 3.016 10 0 AGAERM CC[C@@](C)(CC(=O)[O-])C1CCCC1 238287730 572521259 /nfs/dbraw/zinc/52/12/59/572521259.db2.gz HDRYKJRZCMOMJQ-NSHDSACASA-N -1 0 184.279 3.068 10 0 AGAERM O=C([O-])CCCC1CCCCCC1 84328970 572534526 /nfs/dbraw/zinc/53/45/26/572534526.db2.gz YLIATKAZHYMRHE-UHFFFAOYSA-N -1 0 184.279 3.212 10 0 AGAERM C[C@@H]1CCC[C@@H](CCCC(=O)[O-])C1 84343351 572537452 /nfs/dbraw/zinc/53/74/52/572537452.db2.gz GGWMMLHVSUWTSF-ZJUUUORDSA-N -1 0 184.279 3.068 10 0 AGAERM C[C@@H]1CCC[C@H](CCCC(=O)[O-])C1 84343347 572537568 /nfs/dbraw/zinc/53/75/68/572537568.db2.gz GGWMMLHVSUWTSF-NXEZZACHSA-N -1 0 184.279 3.068 10 0 AGAERM C[C@H]1CCC[C@@H](CCCC(=O)[O-])C1 84343353 572537760 /nfs/dbraw/zinc/53/77/60/572537760.db2.gz GGWMMLHVSUWTSF-UWVGGRQHSA-N -1 0 184.279 3.068 10 0 AGAERM CC[C@H](C(=O)[O-])[C@@H]1C=CCCCCC1 238295862 572537855 /nfs/dbraw/zinc/53/78/55/572537855.db2.gz KTAAAWIHHKUZFR-MNOVXSKESA-N -1 0 196.290 3.234 10 0 AGAERM C[C@H]1CCC[C@H](CCCC(=O)[O-])C1 84343350 572538847 /nfs/dbraw/zinc/53/88/47/572538847.db2.gz GGWMMLHVSUWTSF-VHSXEESVSA-N -1 0 184.279 3.068 10 0 AGAERM CC[C@H](C/C(C)=C(/C)Cl)C(=O)[O-] 238295778 572539428 /nfs/dbraw/zinc/53/94/28/572539428.db2.gz IMXOZDJBKDCSPI-NFXKFNAJSA-N -1 0 190.670 3.020 10 0 AGAERM CC[C@H](CCCC1CCCC1)C(=O)[O-] 238298543 572540378 /nfs/dbraw/zinc/54/03/78/572540378.db2.gz VGRWTMBMOHYTSR-LLVKDONJSA-N -1 0 198.306 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YXJXLBSEOSDHQP-QWRGUYRKSA-N -1 0 196.290 3.068 10 0 AGAERM O=C([O-])[C@H]1CCC[C@@H](C2CCCC2)C1 75123203 572817141 /nfs/dbraw/zinc/81/71/41/572817141.db2.gz YXJXLBSEOSDHQP-MNOVXSKESA-N -1 0 196.290 3.068 10 0 AGAERM C/C(=C/C(=O)[O-])CCCCC(C)C 198840271 572819192 /nfs/dbraw/zinc/81/91/92/572819192.db2.gz OKFAOOAKUMXUTK-NTMALXAHSA-N -1 0 184.279 3.234 10 0 AGAERM CC(C)CC[C@H]1CCC[C@@H](C(=O)[O-])C1 75124674 572821443 /nfs/dbraw/zinc/82/14/43/572821443.db2.gz KRQCVWUJKMLLJC-GHMZBOCLSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)CC[C@H]1CCC[C@H](C(=O)[O-])C1 75124668 572821791 /nfs/dbraw/zinc/82/17/91/572821791.db2.gz KRQCVWUJKMLLJC-MNOVXSKESA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)(C)C[C@H]1CCC[C@H](C(=O)[O-])C1 75124655 572822588 /nfs/dbraw/zinc/82/25/88/572822588.db2.gz LTJOFDATSSYWBT-UWVGGRQHSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)(C)C[C@@H]1CCC[C@H](C(=O)[O-])C1 75124651 572822639 /nfs/dbraw/zinc/82/26/39/572822639.db2.gz LTJOFDATSSYWBT-ZJUUUORDSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)CC[C@@H]1CCC[C@@H](C(=O)[O-])C1 75124671 572823153 /nfs/dbraw/zinc/82/31/53/572823153.db2.gz KRQCVWUJKMLLJC-WDEREUQCSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)CC[C@@H]1CCC[C@H](C(=O)[O-])C1 75124665 572823349 /nfs/dbraw/zinc/82/33/49/572823349.db2.gz KRQCVWUJKMLLJC-QWRGUYRKSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)(C)C[C@H]1CCC[C@@H](C(=O)[O-])C1 75124662 572823851 /nfs/dbraw/zinc/82/38/51/572823851.db2.gz LTJOFDATSSYWBT-VHSXEESVSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@H](CCCC(=O)[O-])C1CCCCC1 118240775 572826366 /nfs/dbraw/zinc/82/63/66/572826366.db2.gz IAGWYARWVIASJG-SNVBAGLBSA-N -1 0 198.306 3.458 10 0 AGAERM CC(C)C[C@@H](C)C[C@@H](C)CC(=O)[O-] 118220442 572825472 /nfs/dbraw/zinc/82/54/72/572825472.db2.gz RETJPPGDJGSWQS-NXEZZACHSA-N -1 0 186.295 3.170 10 0 AGAERM CC(C)C[C@H](C)C[C@@H](C)CC(=O)[O-] 118220444 572826391 /nfs/dbraw/zinc/82/63/91/572826391.db2.gz RETJPPGDJGSWQS-VHSXEESVSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@@H](C(=O)[O-])[C@@H](C)C1CCCCC1 118240762 572827075 /nfs/dbraw/zinc/82/70/75/572827075.db2.gz WZOAVRCRGZJEPG-GXSJLCMTSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@@H](C(=O)[O-])[C@H](C)C1CCCCC1 118240765 572827166 /nfs/dbraw/zinc/82/71/66/572827166.db2.gz WZOAVRCRGZJEPG-MWLCHTKSSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@H](C(=O)[O-])[C@@H](C)C1CCCCC1 118240760 572827177 /nfs/dbraw/zinc/82/71/77/572827177.db2.gz WZOAVRCRGZJEPG-ONGXEEELSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@H](C(=O)[O-])[C@H](C)C1CCCCC1 118240764 572828427 /nfs/dbraw/zinc/82/84/27/572828427.db2.gz WZOAVRCRGZJEPG-KOLCDFICSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)C[C@@H](C)C[C@H](C)CC(=O)[O-] 118220446 572828434 /nfs/dbraw/zinc/82/84/34/572828434.db2.gz RETJPPGDJGSWQS-ZJUUUORDSA-N -1 0 186.295 3.170 10 0 AGAERM C[C@@H](CCCC(=O)[O-])C1CCCCC1 118240774 572828451 /nfs/dbraw/zinc/82/84/51/572828451.db2.gz IAGWYARWVIASJG-JTQLQIEISA-N -1 0 198.306 3.458 10 0 AGAERM CC/C(C(=O)[O-])=C(/C)C1CCCCC1 714341976 572828920 /nfs/dbraw/zinc/82/89/20/572828920.db2.gz CQJSKURUYCJXFP-PKNBQFBNSA-N -1 0 196.290 3.378 10 0 AGAERM CC[C@@H](C)/C=C/CCCCC(=O)[O-] 118304363 572829129 /nfs/dbraw/zinc/82/91/29/572829129.db2.gz ZRNHMXQGGLWEKH-QEHWCHDUSA-N -1 0 184.279 3.234 10 0 AGAERM CC[C@H](C)/C=C\CCCCC(=O)[O-] 118304369 572830242 /nfs/dbraw/zinc/83/02/42/572830242.db2.gz ZRNHMXQGGLWEKH-ZEBCKKTISA-N -1 0 184.279 3.234 10 0 AGAERM CC[C@H](C)/C=C/CCCCC(=O)[O-] 118304365 572830935 /nfs/dbraw/zinc/83/09/35/572830935.db2.gz ZRNHMXQGGLWEKH-PCGIRMHASA-N -1 0 184.279 3.234 10 0 AGAERM CC[C@@H](C)/C=C\CCCCC(=O)[O-] 118304367 572831305 /nfs/dbraw/zinc/83/13/05/572831305.db2.gz ZRNHMXQGGLWEKH-BJPMOSCESA-N -1 0 184.279 3.234 10 0 AGAERM CC(C)C/C=C/CCCCC(=O)[O-] 118298564 572831874 /nfs/dbraw/zinc/83/18/74/572831874.db2.gz RJKWQRDVYRYTOR-GQCTYLIASA-N -1 0 184.279 3.234 10 0 AGAERM CC[C@H](C(=O)[O-])[C@@H]1CC[C@@H](C)C[C@@H]1C 714350291 572843024 /nfs/dbraw/zinc/84/30/24/572843024.db2.gz NPPHPLADFNEIRF-VPOLOUISSA-N -1 0 198.306 3.170 10 0 AGAERM CC[C@H](C(=O)[O-])[C@@H]1CC[C@H](C)C[C@H]1C 714350293 572844204 /nfs/dbraw/zinc/84/42/04/572844204.db2.gz NPPHPLADFNEIRF-ZRUFSTJUSA-N -1 0 198.306 3.170 10 0 AGAERM CC[C@H](C(=O)[O-])[C@@H]1CC[C@H](C)C[C@@H]1C 714350292 572844523 /nfs/dbraw/zinc/84/45/23/572844523.db2.gz NPPHPLADFNEIRF-XWLWVQCSSA-N -1 0 198.306 3.170 10 0 AGAERM CC(C)=C[C@@H](C)C[C@H](C)/C=C/C(=O)[O-] 77257577 572849262 /nfs/dbraw/zinc/84/92/62/572849262.db2.gz FGICJBJKUKFFSF-XIJCSBCJSA-N -1 0 196.290 3.256 10 0 biogenic AGAERM CC(C)=C[C@H](C)C[C@@H](C)/C=C/C(=O)[O-] 77257576 572850093 /nfs/dbraw/zinc/85/00/93/572850093.db2.gz FGICJBJKUKFFSF-PZIAFJOJSA-N -1 0 196.290 3.256 10 0 biogenic AGAERM CC(C)=C[C@H](C)C[C@H](C)/C=C/C(=O)[O-] 77257574 572851083 /nfs/dbraw/zinc/85/10/83/572851083.db2.gz FGICJBJKUKFFSF-PVTPVBHGSA-N -1 0 196.290 3.256 10 0 biogenic AGAERM CC/C(=C/CC1CCCCC1)C(=O)[O-] 714351346 572852475 /nfs/dbraw/zinc/85/24/75/572852475.db2.gz JRWMBLHYDLKFSL-LUAWRHEFSA-N -1 0 196.290 3.378 10 0 AGAERM CC/C(=C\CC1CCCCC1)C(=O)[O-] 714351351 572853618 /nfs/dbraw/zinc/85/36/18/572853618.db2.gz JRWMBLHYDLKFSL-PKNBQFBNSA-N -1 0 196.290 3.378 10 0 AGAERM CCCC/C(=C/C=C\C(=O)[O-])CC 308154697 572868340 /nfs/dbraw/zinc/86/83/40/572868340.db2.gz OTDNMBJFGOPUNT-NULKZJHKSA-N -1 0 182.263 3.154 10 0 AGAERM CC/C=C/[C@H](CC=C(C)C)C(=O)[O-] 75576090 572869683 /nfs/dbraw/zinc/86/96/83/572869683.db2.gz WJIZRNVJBMXWEH-BRAIEQGRSA-N -1 0 182.263 3.010 10 0 AGAERM CC/C=C/[C@@H](CC=C(C)C)C(=O)[O-] 75576089 572870358 /nfs/dbraw/zinc/87/03/58/572870358.db2.gz WJIZRNVJBMXWEH-PORFMDCZSA-N -1 0 182.263 3.010 10 0 AGAERM CCC/C=C\CC/C=C/C=C/C(=O)[O-] 168171331 572878385 /nfs/dbraw/zinc/87/83/85/572878385.db2.gz SUAIANONRYUFAT-QYHQRLDKSA-N -1 0 194.274 3.320 10 0 AGAERM C[C@@H](C[C@@H](C)C(=O)[O-])C1CCCCC1 118777875 572883209 /nfs/dbraw/zinc/88/32/09/572883209.db2.gz FEBHQVQUOMYQHP-VHSXEESVSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)CCc1sccc1C(=O)[O-] 75600878 572883802 /nfs/dbraw/zinc/88/38/02/572883802.db2.gz MGVXYYHUPRLKMI-UHFFFAOYSA-N -1 0 198.287 3.035 10 0 AGAERM C[C@H](C[C@@H](C)C1CCCCC1)C(=O)[O-] 118777877 572883990 /nfs/dbraw/zinc/88/39/90/572883990.db2.gz FEBHQVQUOMYQHP-NXEZZACHSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@@H](C[C@@H](C)C1CCCCC1)C(=O)[O-] 118777881 572884630 /nfs/dbraw/zinc/88/46/30/572884630.db2.gz FEBHQVQUOMYQHP-ZJUUUORDSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@@H](C[C@H](C)C1CCCCC1)C(=O)[O-] 118777880 572884868 /nfs/dbraw/zinc/88/48/68/572884868.db2.gz FEBHQVQUOMYQHP-UWVGGRQHSA-N -1 0 198.306 3.314 10 0 AGAERM C/C(=C/C=C\C(=O)[O-])CC1CCCC1 689716939 572887836 /nfs/dbraw/zinc/88/78/36/572887836.db2.gz QHOAPRVUVXJMMV-AKVKBJFPSA-N -1 0 194.274 3.154 10 0 AGAERM C/C(=C/C=C/C(=O)[O-])CC1CCCC1 689716941 572888668 /nfs/dbraw/zinc/88/86/68/572888668.db2.gz QHOAPRVUVXJMMV-BESMJTPOSA-N -1 0 194.274 3.154 10 0 AGAERM CC1=CC(C)(C)/C(=C/CC(=O)[O-])CC1 75596880 572895409 /nfs/dbraw/zinc/89/54/09/572895409.db2.gz CKECWMGFVYTHNE-UXBLZVDNSA-N -1 0 194.274 3.154 10 0 AGAERM CCC[C@@H](C(=O)[O-])[C@H](C)CC(C)C 308174755 572897352 /nfs/dbraw/zinc/89/73/52/572897352.db2.gz DUCLDMAWKULFEB-NXEZZACHSA-N -1 0 186.295 3.170 10 0 AGAERM CCC[C@H](C(=O)[O-])[C@@H](C)CC(C)C 308174756 572897100 /nfs/dbraw/zinc/89/71/00/572897100.db2.gz DUCLDMAWKULFEB-UWVGGRQHSA-N -1 0 186.295 3.170 10 0 AGAERM CCC[C@@H](C(=O)[O-])[C@@H](C)CC(C)C 308174757 572897340 /nfs/dbraw/zinc/89/73/40/572897340.db2.gz DUCLDMAWKULFEB-VHSXEESVSA-N -1 0 186.295 3.170 10 0 AGAERM CCC[C@H](C(=O)[O-])[C@H](C)CC(C)C 308174758 572897592 /nfs/dbraw/zinc/89/75/92/572897592.db2.gz DUCLDMAWKULFEB-ZJUUUORDSA-N -1 0 186.295 3.170 10 0 AGAERM O=C([O-])CCC/C=C/c1cccs1 71507359 572899747 /nfs/dbraw/zinc/89/97/47/572899747.db2.gz DVQJDBRMHGKZBO-GORDUTHDSA-N -1 0 196.271 3.016 10 0 AGAERM CC(C)C[C@H](C)[C@@H](C)[C@H](C)C(=O)[O-] 308186380 572913745 /nfs/dbraw/zinc/91/37/45/572913745.db2.gz KEDVCNVMZXHAKZ-AEJSXWLSSA-N -1 0 186.295 3.025 10 0 AGAERM CC(C)C[C@H](C)[C@@H](C)[C@@H](C)C(=O)[O-] 308186382 572914527 /nfs/dbraw/zinc/91/45/27/572914527.db2.gz KEDVCNVMZXHAKZ-IVZWLZJFSA-N -1 0 186.295 3.025 10 0 AGAERM C/C=C/[C@@H](CC(=O)[O-])C1CCCCC1 238028409 572914889 /nfs/dbraw/zinc/91/48/89/572914889.db2.gz FTONJPOWEBUFLV-GSQGTZRGSA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@@H]1CCC[C@@H]([C@@H](CC)C(=O)[O-])C1 86338801 572915271 /nfs/dbraw/zinc/91/52/71/572915271.db2.gz MDTGKEMEJJHMLR-GMTAPVOTSA-N -1 0 198.306 3.314 10 0 AGAERM CCC[C@@H](CCCC(=O)[O-])C1CC1 308188875 572915468 /nfs/dbraw/zinc/91/54/68/572915468.db2.gz MBEMWXOOAVNJRB-VIFPVBQESA-N -1 0 184.279 3.068 10 0 AGAERM CC(C)(C)C/C=C/C=C/CC(=O)[O-] 238084741 572915512 /nfs/dbraw/zinc/91/55/12/572915512.db2.gz XNVFLXCGLRBEQE-YDFGWWAZSA-N -1 0 182.263 3.010 10 0 AGAERM CC[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)[O-] 86338654 572915625 /nfs/dbraw/zinc/91/56/25/572915625.db2.gz ALGZCJIBPBBZJP-MXWKQRLJSA-N -1 0 198.306 3.314 10 0 AGAERM CCC[C@H](CCCC(=O)[O-])C1CC1 308188874 572916314 /nfs/dbraw/zinc/91/63/14/572916314.db2.gz MBEMWXOOAVNJRB-SECBINFHSA-N -1 0 184.279 3.068 10 0 AGAERM C/C=C/[C@H](C)C(C(=O)[O-])[C@@H](C)/C=C/C 238048632 572916463 /nfs/dbraw/zinc/91/64/63/572916463.db2.gz MGLKYTNOOAQSAT-HXEMQSDVSA-N -1 0 196.290 3.112 10 0 AGAERM CC[C@@H]1CCCC[C@H]1[C@@H](CC)C(=O)[O-] 86338657 572916554 /nfs/dbraw/zinc/91/65/54/572916554.db2.gz ALGZCJIBPBBZJP-GMTAPVOTSA-N -1 0 198.306 3.314 10 0 AGAERM CCC[C@](C)(CC=C(C)C)C(=O)[O-] 86336888 572916665 /nfs/dbraw/zinc/91/66/65/572916665.db2.gz QWVASTLNLKFLAP-LLVKDONJSA-N -1 0 184.279 3.234 10 0 AGAERM CCC[C@@](C)(CC=C(C)C)C(=O)[O-] 86336886 572916707 /nfs/dbraw/zinc/91/67/07/572916707.db2.gz QWVASTLNLKFLAP-NSHDSACASA-N -1 0 184.279 3.234 10 0 AGAERM CCC(CC)(CC1CCC1)C(=O)[O-] 86340328 572919340 /nfs/dbraw/zinc/91/93/40/572919340.db2.gz SJPLGVLJSAAARS-UHFFFAOYSA-N -1 0 184.279 3.068 10 0 AGAERM CCC[C@](C)(CCC1CC1)C(=O)[O-] 86339932 572917780 /nfs/dbraw/zinc/91/77/80/572917780.db2.gz BXZYHYGYNVEKNC-LLVKDONJSA-N -1 0 184.279 3.068 10 0 AGAERM CCC(CC)(C(=O)[O-])C1CCCCC1 86340308 572917822 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/nfs/dbraw/zinc/11/07/34/573110734.db2.gz VCYCPTFKZLWXNS-NEPJUHHUSA-N -1 0 196.290 3.234 10 0 AGAERM CC(C)Sc1ccc([S-])cc1 77271661 573110268 /nfs/dbraw/zinc/11/02/68/573110268.db2.gz ZHOVOMHTXPBPFN-UHFFFAOYSA-N -1 0 184.329 3.476 10 0 AGAERM CC[C@@](C)(C(=O)[O-])[C@@]1(C)C=CCCC1 238287020 573113294 /nfs/dbraw/zinc/11/32/94/573113294.db2.gz VCYCPTFKZLWXNS-RYUDHWBXSA-N -1 0 196.290 3.234 10 0 AGAERM CC(C)(C)Cc1ccc(C(=O)[O-])s1 114726177 573114301 /nfs/dbraw/zinc/11/43/01/573114301.db2.gz NCSXCBHMUSLDQD-UHFFFAOYSA-N -1 0 198.287 3.035 10 0 AGAERM CC[C@@H]1CCC/C(=C(/C)C(=O)[O-])CC1 211874439 573115411 /nfs/dbraw/zinc/11/54/11/573115411.db2.gz ZKYMIHTWWHSFLU-OYVNLZQHSA-N -1 0 196.290 3.378 10 0 AGAERM CNc1cccc2cccc([S-])c12 142046115 573115474 /nfs/dbraw/zinc/11/54/74/573115474.db2.gz RMHLWZUSLGSKDB-UHFFFAOYSA-N -1 0 189.283 3.170 10 0 AGAERM C/C(=C\C=C/C(=O)[O-])CCCC(C)C 308266972 573116027 /nfs/dbraw/zinc/11/60/27/573116027.db2.gz JGEFHUFVCFFBSG-WZGGBKBVSA-N -1 0 196.290 3.400 10 0 AGAERM C/C(=C/C=C/C(=O)[O-])CCCC(C)C 308266971 573116292 /nfs/dbraw/zinc/11/62/92/573116292.db2.gz JGEFHUFVCFFBSG-HUEHMTQISA-N -1 0 196.290 3.400 10 0 AGAERM CC[C@H]1CC(C)=C(C)C[C@@]1(C)C(=O)[O-] 238288252 573119499 /nfs/dbraw/zinc/11/94/99/573119499.db2.gz ZMWUOEVOQGQCJS-CMPLNLGQSA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@H]1CC(C)=C(C)C[C@]1(C)C(=O)[O-] 238288314 573120040 /nfs/dbraw/zinc/12/00/40/573120040.db2.gz ZMWUOEVOQGQCJS-JQWIXIFHSA-N -1 0 196.290 3.234 10 0 AGAERM O=C([O-])[C@@H]1C=CCCCCCCCC1 308274005 573122017 /nfs/dbraw/zinc/12/20/17/573122017.db2.gz IXGGKEGRAXXRFL-LLVKDONJSA-N -1 0 196.290 3.378 10 0 AGAERM CC(C)=CC/C=C(\C)C(C)(C)C(=O)[O-] 308274637 573122729 /nfs/dbraw/zinc/12/27/29/573122729.db2.gz KLXRKRBIQZCSEW-CSKARUKUSA-N -1 0 196.290 3.400 10 0 AGAERM O=C([O-])[C@@H]1CC=CCCCCCCC1 308274670 573123446 /nfs/dbraw/zinc/12/34/46/573123446.db2.gz KQTHCVSSYAPPCK-LLVKDONJSA-N -1 0 196.290 3.378 10 0 AGAERM O=C([O-])[C@H]1CC=CCCCCCCC1 308274671 573123657 /nfs/dbraw/zinc/12/36/57/573123657.db2.gz KQTHCVSSYAPPCK-NSHDSACASA-N -1 0 196.290 3.378 10 0 AGAERM C[C@@H](/C=C/C1CCCCC1)CC(=O)[O-] 308277376 573126142 /nfs/dbraw/zinc/12/61/42/573126142.db2.gz QNZIIMFEXKOPIE-JARNTUPDSA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@H](C)C[C@H](C(=O)[O-])[C@H]1C=CCC1 308272851 573126453 /nfs/dbraw/zinc/12/64/53/573126453.db2.gz GCYWYQNVZPUUJB-DCAQKATOSA-N -1 0 196.290 3.090 10 0 AGAERM CC[C@H](C)C[C@H]1CC[C@H](C(=O)[O-])CC1 308277397 573126723 /nfs/dbraw/zinc/12/67/23/573126723.db2.gz QPITZRKSALFKBO-DCAQKATOSA-N -1 0 198.306 3.314 10 0 AGAERM CCCC/C=C/C(C)(C)[C@H](C)C(=O)[O-] 308272873 573126958 /nfs/dbraw/zinc/12/69/58/573126958.db2.gz GFJUFXISJFBCDM-AAXQSMANSA-N -1 0 198.306 3.480 10 0 AGAERM CCCC[C@H](C)/C=C(C)/C=C/C(=O)[O-] 308272379 573127338 /nfs/dbraw/zinc/12/73/38/573127338.db2.gz DZXNZBWYVLLUAX-IVONAZQTSA-N -1 0 196.290 3.400 10 0 AGAERM CC[C@H](C)C[C@@H](C(=O)[O-])[C@H]1C=CCC1 308272853 573129527 /nfs/dbraw/zinc/12/95/27/573129527.db2.gz GCYWYQNVZPUUJB-GARJFASQSA-N -1 0 196.290 3.090 10 0 AGAERM CC(C)/C=C(/CC(C)C)[C@@H](C)C(=O)[O-] 308273230 573129619 /nfs/dbraw/zinc/12/96/19/573129619.db2.gz GZXFYGCLXPKMRX-CHPNCVJKSA-N -1 0 198.306 3.336 10 0 AGAERM C[C@H](/C=C/C1CCCCC1)CC(=O)[O-] 308277378 573129891 /nfs/dbraw/zinc/12/98/91/573129891.db2.gz QNZIIMFEXKOPIE-QROSGCPLSA-N -1 0 196.290 3.234 10 0 AGAERM CC(C)/C=C(/CC(C)C)[C@H](C)C(=O)[O-] 308273231 573130162 /nfs/dbraw/zinc/13/01/62/573130162.db2.gz GZXFYGCLXPKMRX-OYUORYAFSA-N -1 0 198.306 3.336 10 0 AGAERM CC[C@@H](C)C[C@H]1CC[C@H](C(=O)[O-])CC1 308277400 573130302 /nfs/dbraw/zinc/13/03/02/573130302.db2.gz QPITZRKSALFKBO-GMTAPVOTSA-N -1 0 198.306 3.314 10 0 AGAERM C/C(=C\[C@H](C)CCCC(C)C)C(=O)[O-] 308277416 573130873 /nfs/dbraw/zinc/13/08/73/573130873.db2.gz QTAAFRSLHNQHRJ-MXBGMFSPSA-N -1 0 198.306 3.480 10 0 AGAERM O=C([O-])CCC/C=C/C1CCCCC1 308277295 573130883 /nfs/dbraw/zinc/13/08/83/573130883.db2.gz QEKFWEZNKXUFCO-WEVVVXLNSA-N -1 0 196.290 3.378 10 0 AGAERM C/C=C/C=C/CCCC/C=C/C(=O)[O-] 308273264 573131283 /nfs/dbraw/zinc/13/12/83/573131283.db2.gz HFRGLIIUPIOFJD-RJWGSBCOSA-N -1 0 194.274 3.320 10 0 AGAERM CC(C)=CCC[C@@H](C)/C=C/CC(=O)[O-] 308279575 573133643 /nfs/dbraw/zinc/13/36/43/573133643.db2.gz WNCLDJRUTGZCPI-AYLMVEPYSA-N -1 0 196.290 3.400 10 0 AGAERM CCC/C(C)=C\[C@H](C)/C=C(/C)C(=O)[O-] 308279538 573133769 /nfs/dbraw/zinc/13/37/69/573133769.db2.gz WCBWKAHTCHPSHO-FAMXJBLASA-N -1 0 196.290 3.400 10 0 AGAERM CCC/C=C(/C(=O)[O-])C1=CCCCC1 308277845 573133775 /nfs/dbraw/zinc/13/37/75/573133775.db2.gz SCWAHHDAKLJSQS-PKNBQFBNSA-N -1 0 194.274 3.298 10 0 AGAERM CC(C)(C)/C=C\[C@H](C(=O)[O-])C(C)(C)C 308278954 573134219 /nfs/dbraw/zinc/13/42/19/573134219.db2.gz VKPRZKYDYLJIOM-UFGYOYAJSA-N -1 0 198.306 3.336 10 0 AGAERM CCC/C(C)=C\[C@H](C)/C=C(\C)C(=O)[O-] 308279537 573134320 /nfs/dbraw/zinc/13/43/20/573134320.db2.gz WCBWKAHTCHPSHO-BUIMMGETSA-N -1 0 196.290 3.400 10 0 AGAERM CC(C)=CCC[C@H](C)/C=C/CC(=O)[O-] 308279576 573135838 /nfs/dbraw/zinc/13/58/38/573135838.db2.gz WNCLDJRUTGZCPI-BWNDKRECSA-N -1 0 196.290 3.400 10 0 AGAERM CCC/C(C)=C/[C@H](C)/C=C(\C)C(=O)[O-] 308279539 573136755 /nfs/dbraw/zinc/13/67/55/573136755.db2.gz WCBWKAHTCHPSHO-LQRBKRAVSA-N -1 0 196.290 3.400 10 0 AGAERM C[C@H]1CCCC(C)(C)[C@@H]1/C=C/C(=O)[O-] 114912280 573137095 /nfs/dbraw/zinc/13/70/95/573137095.db2.gz NBWTZUVCCSKLLZ-LOSXEJPUSA-N -1 0 196.290 3.090 10 0 AGAERM CCc1cccc([S-])c1CC 114895757 573138445 /nfs/dbraw/zinc/13/84/45/573138445.db2.gz HBYOVFCGTGUJMH-UHFFFAOYSA-N -1 0 166.289 3.100 10 0 AGAERM CCC(CC)CC(C)(C)CC(=O)[O-] 128938882 573139612 /nfs/dbraw/zinc/13/96/12/573139612.db2.gz KCBCSBYEUSWJDM-UHFFFAOYSA-N -1 0 186.295 3.314 10 0 AGAERM CC/C(C[C@H](C)CC)=C(\F)C(=O)[O-] 211888884 573140247 /nfs/dbraw/zinc/14/02/47/573140247.db2.gz QLQUCKLDRHDAIF-BDGYDECCSA-N -1 0 188.242 3.141 10 0 AGAERM CCC(CC)CC1(C(=O)[O-])CCCC1 128817956 573141591 /nfs/dbraw/zinc/14/15/91/573141591.db2.gz VOQZIQYESFTQQL-UHFFFAOYSA-N -1 0 198.306 3.458 10 0 AGAERM CC[C@@H](C(=O)[O-])C1CCCCCCC1 238289634 573141945 /nfs/dbraw/zinc/14/19/45/573141945.db2.gz HEVGCJNCMMUYTJ-LLVKDONJSA-N -1 0 198.306 3.458 10 0 AGAERM CCc1ccc([S-])c(F)c1Cl 238289460 573142201 /nfs/dbraw/zinc/14/22/01/573142201.db2.gz LUJOQDFHLBHMQA-UHFFFAOYSA-N -1 0 190.670 3.330 10 0 AGAERM CCC(CC)C[C@@H](C)[C@H](C)C(=O)[O-] 128945728 573142631 /nfs/dbraw/zinc/14/26/31/573142631.db2.gz WNJRJJSRCRQILP-BDAKNGLRSA-N -1 0 186.295 3.170 10 0 AGAERM CCC(CC)C[C@H]1CCC[C@@H]1C(=O)[O-] 128949174 573142961 /nfs/dbraw/zinc/14/29/61/573142961.db2.gz FHOFTWJEKISMOZ-MNOVXSKESA-N -1 0 198.306 3.314 10 0 AGAERM CCC(CC)C[C@](C)(CC)C(=O)[O-] 128818873 573143180 /nfs/dbraw/zinc/14/31/80/573143180.db2.gz ASKRUZNVHDDBJD-NSHDSACASA-N -1 0 186.295 3.314 10 0 AGAERM CCC(CC)CC1(C(=O)[O-])CCC1 128819360 573143311 /nfs/dbraw/zinc/14/33/11/573143311.db2.gz IERBWKBDABSJNY-UHFFFAOYSA-N -1 0 184.279 3.068 10 0 AGAERM CCC(CC)C[C@@H](C)[C@@H](C)C(=O)[O-] 128945248 573143644 /nfs/dbraw/zinc/14/36/44/573143644.db2.gz WNJRJJSRCRQILP-RKDXNWHRSA-N -1 0 186.295 3.170 10 0 AGAERM CCC(CC)C[C@H](C)[C@H](C)C(=O)[O-] 128945951 573144303 /nfs/dbraw/zinc/14/43/03/573144303.db2.gz WNJRJJSRCRQILP-IUCAKERBSA-N -1 0 186.295 3.170 10 0 AGAERM CC(C)C[C@H](C)C1(C(=O)[O-])CCCC1 308503853 573144393 /nfs/dbraw/zinc/14/43/93/573144393.db2.gz XWRVWMLUBGHFGQ-JTQLQIEISA-N -1 0 198.306 3.314 10 0 AGAERM CCC(CC)C[C@@H]1CCC[C@H]1C(=O)[O-] 128949372 573144617 /nfs/dbraw/zinc/14/46/17/573144617.db2.gz FHOFTWJEKISMOZ-WDEREUQCSA-N -1 0 198.306 3.314 10 0 AGAERM CCC(CC)C[C@H](C)[C@@H](C)C(=O)[O-] 128945467 573145665 /nfs/dbraw/zinc/14/56/65/573145665.db2.gz WNJRJJSRCRQILP-DTWKUNHWSA-N -1 0 186.295 3.170 10 0 AGAERM CC(C)C[C@@H](C)C1(C(=O)[O-])CCCC1 308503854 573145779 /nfs/dbraw/zinc/14/57/79/573145779.db2.gz XWRVWMLUBGHFGQ-SNVBAGLBSA-N -1 0 198.306 3.314 10 0 AGAERM CCC(C)(C)c1cc(N=O)ccc1O 115073204 573160225 /nfs/dbraw/zinc/16/02/25/573160225.db2.gz KZTIROBLBLAADY-UHFFFAOYSA-N -1 0 193.246 3.478 10 0 AGAERM CCC(C)(C)c1ccc(O)c(N=O)c1 115073920 573161212 /nfs/dbraw/zinc/16/12/12/573161212.db2.gz QGUGKIUCRIEMFK-UHFFFAOYSA-N -1 0 193.246 3.478 10 0 AGAERM CC[C@H](C)C/C=C\CCCC(=O)[O-] 225568259 573167744 /nfs/dbraw/zinc/16/77/44/573167744.db2.gz KZEPXWOFVVJXDF-OAQKJQOQSA-N -1 0 184.279 3.234 10 0 AGAERM Cc1ccc(C)c(SC(=O)[O-])c1 259351790 573171517 /nfs/dbraw/zinc/17/15/17/573171517.db2.gz YTBUAMDFQVOENM-UHFFFAOYSA-N -1 0 182.244 3.074 10 0 AGAERM C/C(C(=O)[O-])=C1\CCCC[C@@H]1C(C)C 214704928 573173223 /nfs/dbraw/zinc/17/32/23/573173223.db2.gz RSOVOQPRXGIDIS-QLWWJYNRSA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@H](C(=O)[O-])C1=C(C)C(C)(C)CC1 238303887 573176832 /nfs/dbraw/zinc/17/68/32/573176832.db2.gz CGWRRJJLUQAFIA-VIFPVBQESA-N -1 0 196.290 3.234 10 0 AGAERM CC[C@H](C(=O)[O-])C1=CCCCCCC1 238303924 573177265 /nfs/dbraw/zinc/17/72/65/573177265.db2.gz NTXSIFWYYIBOFK-NSHDSACASA-N -1 0 196.290 3.378 10 0 AGAERM CCc1c(Cl)ccc(C)c1[S-] 238306312 573184883 /nfs/dbraw/zinc/18/48/83/573184883.db2.gz QKSADGUAHVPDDQ-UHFFFAOYSA-N -1 0 186.707 3.500 10 0 AGAERM CCc1cccc(Cl)c1[S-] 238300146 573186135 /nfs/dbraw/zinc/18/61/35/573186135.db2.gz WEUDVUGMKMNTQQ-UHFFFAOYSA-N -1 0 172.680 3.191 10 0 AGAERM CC(C)c1ccc(C(=O)[O-])c(Cl)c1 115372820 573186341 /nfs/dbraw/zinc/18/63/41/573186341.db2.gz IHSVCZLEPIJYBI-UHFFFAOYSA-N -1 0 198.649 3.162 10 0 AGAERM CCOc1cccc(Cl)c1[S-] 238300652 573189566 /nfs/dbraw/zinc/18/95/66/573189566.db2.gz BFZGNFKDNDXMGK-UHFFFAOYSA-N -1 0 188.679 3.027 10 0 AGAERM CC[C@]1(C(=O)[O-])CCCCC[C@H]1C 238301954 573191597 /nfs/dbraw/zinc/19/15/97/573191597.db2.gz PBWFDNIJFXZCLK-KOLCDFICSA-N -1 0 184.279 3.068 10 0 AGAERM CC[C@]1(C(=O)[O-])CCCCC[C@@H]1C 238301942 573193827 /nfs/dbraw/zinc/19/38/27/573193827.db2.gz PBWFDNIJFXZCLK-ONGXEEELSA-N -1 0 184.279 3.068 10 0 AGAERM CC[C@@H]1CC(C)=C(C)C[C@]1(C)C(=O)[O-] 238302476 573197846 /nfs/dbraw/zinc/19/78/46/573197846.db2.gz ZMWUOEVOQGQCJS-PWSUYJOCSA-N -1 0 196.290 3.234 10 0 AGAERM 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194.274 3.320 10 0 AGAERM CCC1(C(=O)[O-])CC2(CCCCC2)C1 77296047 171196281 /nfs/dbraw/zinc/19/62/81/171196281.db2.gz COCWRPDAVBQZNC-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM [S-]c1ccc2c(c1)CCCS2 77270145 171196458 /nfs/dbraw/zinc/19/64/58/171196458.db2.gz ARMSKPPDICHTPK-UHFFFAOYSA-N -1 0 182.313 3.014 10 0 AGAERM CC(C)=CCC/C(C)=C\CC(=O)[O-] 39205627 171217876 /nfs/dbraw/zinc/21/78/76/171217876.db2.gz UAXLWQGEEXDYOB-YFHOEESVSA-N -1 0 182.263 3.154 10 0 AGAERM CC(C)c1cc(Cl)cc(C(=O)[O-])c1 214954378 344384390 /nfs/dbraw/zinc/38/43/90/344384390.db2.gz DBIIAUXITTWDKO-UHFFFAOYSA-N -1 0 198.649 3.162 10 0 AGAERM C=C(CCCCCC)CCC(=O)[O-] 238194689 344795326 /nfs/dbraw/zinc/79/53/26/344795326.db2.gz FALIVACIWVHEFX-UHFFFAOYSA-N -1 0 184.279 3.378 10 0 AGAERM Cc1cc([S-])c(F)c(Cl)c1 238503700 344809721 /nfs/dbraw/zinc/80/97/21/344809721.db2.gz CPXYCDZLUVZAAX-UHFFFAOYSA-N -1 0 176.643 3.076 10 0 AGAERM C[C@@H]1CC[C@@H](C(C)(C)C(=O)[O-])C[C@H]1C 252607967 344905034 /nfs/dbraw/zinc/90/50/34/344905034.db2.gz RVLUAVIMFNGRRG-OPRDCNLKSA-N -1 0 198.306 3.170 10 0 AGAERM Fc1ccc([S-])c(C(F)F)c1F 306669640 345531854 /nfs/dbraw/zinc/53/18/54/345531854.db2.gz BQAHIMKGJAUCGD-UHFFFAOYSA-N -1 0 196.168 3.191 10 0 AGAERM Cc1cc(C#N)cc([S-])c1C(F)F 575642852 352870844 /nfs/dbraw/zinc/87/08/44/352870844.db2.gz IODCLCRMAQPOHL-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc(C(F)F)cc(C#N)c1[S-] 575642882 352870845 /nfs/dbraw/zinc/87/08/45/352870845.db2.gz JDSUPQNJFFODPU-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1c([S-])cc(C(F)F)cc1C#N 575643157 352870848 /nfs/dbraw/zinc/87/08/48/352870848.db2.gz LRCGUZLYFOZLBJ-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc(C#N)cc(C(F)F)c1[S-] 575642639 352870860 /nfs/dbraw/zinc/87/08/60/352870860.db2.gz FXAKUFUTOWYCRS-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc(C#N)c([S-])cc1C(F)F 575642544 352870872 /nfs/dbraw/zinc/87/08/72/352870872.db2.gz CVIGSIIAEQCQJN-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1c(C#N)cc([S-])cc1C(F)F 575643319 352871728 /nfs/dbraw/zinc/87/17/28/352871728.db2.gz OZUNZXUPIVOQPK-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc(C(F)F)c(C#N)cc1[S-] 575643338 352871733 /nfs/dbraw/zinc/87/17/33/352871733.db2.gz PUZBQRIELDWDDR-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc([S-])c(C#N)cc1C(F)F 575643224 352871744 /nfs/dbraw/zinc/87/17/44/352871744.db2.gz MJPMSEQAZWQQTN-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc([S-])c(C(F)F)c(C#N)c1 575643311 352871760 /nfs/dbraw/zinc/87/17/60/352871760.db2.gz OSDPKMHBACIGGL-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM CCCCC[C@H](CCC)CC(=O)[O-] 113462402 325621141 /nfs/dbraw/zinc/62/11/41/325621141.db2.gz FIXBOWBKNDPXIJ-JTQLQIEISA-N -1 0 186.295 3.458 10 0 AGAERM CC[C@H](C)CCCCCCC(=O)[O-] 2037148 342968325 /nfs/dbraw/zinc/96/83/25/342968325.db2.gz WGKCPRZDCLXOIQ-JTQLQIEISA-N -1 0 186.295 3.458 10 0 endogenous,in-man AGAERM CCCCC(CCCC)CC(=O)[O-] 2383220 342971989 /nfs/dbraw/zinc/97/19/89/342971989.db2.gz BCZCVRWRZMKPSR-UHFFFAOYSA-N -1 0 186.295 3.458 10 0 AGAERM CCCC[C@H](CCC)CC(=O)[O-] 2578949 342978410 /nfs/dbraw/zinc/97/84/10/342978410.db2.gz GTZIRUJXPHARLG-VIFPVBQESA-N -1 0 172.268 3.068 10 0 AGAERM CCCCC[C@@H](C)CCCC(=O)[O-] 2578903 342978433 /nfs/dbraw/zinc/97/84/33/342978433.db2.gz BDUUYZWYAVGTOK-SNVBAGLBSA-N -1 0 186.295 3.458 10 0 AGAERM CCCC[C@@H](C)CCCC(=O)[O-] 2578929 342978438 /nfs/dbraw/zinc/97/84/38/342978438.db2.gz HEJCHODYKPKXSF-SECBINFHSA-N -1 0 172.268 3.068 10 0 AGAERM CCCCC[C@H](C)CCCC(=O)[O-] 5973341 343010810 /nfs/dbraw/zinc/01/08/10/343010810.db2.gz BDUUYZWYAVGTOK-JTQLQIEISA-N -1 0 186.295 3.458 10 0 AGAERM CC(C)CCC[C@@H](C)CCC(=O)[O-] 12495942 343031339 /nfs/dbraw/zinc/03/13/39/343031339.db2.gz VZPIUNDOWLDCTC-SNVBAGLBSA-N -1 0 186.295 3.314 10 0 endogenous,in-man AGAERM CC(C)CCC[C@H](C)CCC(=O)[O-] 12495945 343031550 /nfs/dbraw/zinc/03/15/50/343031550.db2.gz VZPIUNDOWLDCTC-JTQLQIEISA-N -1 0 186.295 3.314 10 0 endogenous,in-man AGAERM CC[C@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-] 14822705 343040037 /nfs/dbraw/zinc/04/00/37/343040037.db2.gz MMFPDXXSPJWGQM-IVZWLZJFSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@H](C)C[C@H](C)C[C@@H](C)C(=O)[O-] 14822708 343040095 /nfs/dbraw/zinc/04/00/95/343040095.db2.gz MMFPDXXSPJWGQM-LPEHRKFASA-N -1 0 186.295 3.170 10 0 AGAERM CC12CCCCC1(C(=O)[O-])CCCC2 19909078 343064183 /nfs/dbraw/zinc/06/41/83/343064183.db2.gz GRMAZBQZDLDDNL-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM Cc1cccc(C(C)C)c1[S-] 31628713 343093756 /nfs/dbraw/zinc/09/37/56/343093756.db2.gz YOJOYESIJDAHHW-UHFFFAOYSA-N -1 0 166.289 3.407 10 0 AGAERM CC[C@H](C)CCCCCC(=O)[O-] 33822081 343106485 /nfs/dbraw/zinc/10/64/85/343106485.db2.gz TUIJQPRMECGEKA-VIFPVBQESA-N -1 0 172.268 3.068 10 0 AGAERM O=C([O-])/C=C/C=C1CCCCCCC1 38866309 343191491 /nfs/dbraw/zinc/19/14/91/343191491.db2.gz IUUPICYRWUIOAD-UXBLZVDNSA-N -1 0 194.274 3.298 10 0 AGAERM CCc1ccc(CC)c([S-])c1 38889645 343191861 /nfs/dbraw/zinc/19/18/61/343191861.db2.gz XUZPWSLMJXBSRQ-UHFFFAOYSA-N -1 0 166.289 3.100 10 0 AGAERM CC(C)[C@@H](C)c1ccc(C(=O)[O-])cc1 39120475 343202174 /nfs/dbraw/zinc/20/21/74/343202174.db2.gz DOZKMNAYSIGVBZ-SECBINFHSA-N -1 0 192.258 3.144 10 0 AGAERM CC(C)[C@H](C)c1ccc(C(=O)[O-])cc1 39120477 343202319 /nfs/dbraw/zinc/20/23/19/343202319.db2.gz DOZKMNAYSIGVBZ-VIFPVBQESA-N -1 0 192.258 3.144 10 0 AGAERM CCc1nc2ccc([S-])cc2s1 45237963 343271987 /nfs/dbraw/zinc/27/19/87/343271987.db2.gz SBOFZRRWWYHUAA-UHFFFAOYSA-N -1 0 195.312 3.147 10 0 AGAERM CCCC/C=C(\CCCC)C(=O)[O-] 59606932 343346221 /nfs/dbraw/zinc/34/62/21/343346221.db2.gz NYCMCNSWBXUPHS-MDZDMXLPSA-N -1 0 184.279 3.378 10 0 AGAERM Cc1ccc([S-])c2ccccc12 70679884 343523974 /nfs/dbraw/zinc/52/39/74/343523974.db2.gz MNXLSODRJUQNRP-UHFFFAOYSA-N -1 0 174.268 3.437 10 0 AGAERM C[C@@H](CCC1CCCCC1)C(=O)[O-] 83822698 343624488 /nfs/dbraw/zinc/62/44/88/343624488.db2.gz VXCKXSDBEHODLH-VIFPVBQESA-N -1 0 184.279 3.068 10 0 AGAERM C[C@H](CCC1CCCCC1)C(=O)[O-] 83822700 343624643 /nfs/dbraw/zinc/62/46/43/343624643.db2.gz VXCKXSDBEHODLH-SECBINFHSA-N -1 0 184.279 3.068 10 0 AGAERM CC1CCC(C(C)(C)CC(=O)[O-])CC1 87924297 343665628 /nfs/dbraw/zinc/66/56/28/343665628.db2.gz OXSGPGNCUQVSNS-UHFFFAOYSA-N -1 0 198.306 3.314 10 0 AGAERM CCc1ccc([N-]C(F)(F)F)cc1 95091067 343680703 /nfs/dbraw/zinc/68/07/03/343680703.db2.gz GMBUDFJYPVXMIF-UHFFFAOYSA-N -1 0 189.180 3.181 10 0 AGAERM CCc1cccc([N-]C(F)(F)F)c1 95091075 343680806 /nfs/dbraw/zinc/68/08/06/343680806.db2.gz PSDHXNGMZKBXHL-UHFFFAOYSA-N -1 0 189.180 3.181 10 0 AGAERM CCc1ccccc1[N-]C(F)(F)F 95091056 343680878 /nfs/dbraw/zinc/68/08/78/343680878.db2.gz LUGFEINFYINBQF-UHFFFAOYSA-N -1 0 189.180 3.181 10 0 AGAERM Cc1ccc([S-])cc1OCC(C)C 95732662 343686550 /nfs/dbraw/zinc/68/65/50/343686550.db2.gz MERFIFFMJHAHOV-UHFFFAOYSA-N -1 0 196.315 3.319 10 0 AGAERM Cc1ccc(OCC(C)C)c([S-])c1 95732674 343686565 /nfs/dbraw/zinc/68/65/65/343686565.db2.gz BGGSZEAFJYOGTN-UHFFFAOYSA-N -1 0 196.315 3.319 10 0 AGAERM Cc1cc([S-])ccc1OCC(C)C 95732600 343686648 /nfs/dbraw/zinc/68/66/48/343686648.db2.gz DABITIDINOFZLP-UHFFFAOYSA-N -1 0 196.315 3.319 10 0 AGAERM Cc1cc(OCC(C)C)ccc1[S-] 95740028 343686868 /nfs/dbraw/zinc/68/68/68/343686868.db2.gz KYTQMFPMXPQLGZ-UHFFFAOYSA-N -1 0 196.315 3.319 10 0 AGAERM CC(C)[C@@H]1CC[C@H](C)[C@@H](CC(=O)[O-])C1 95934392 343691070 /nfs/dbraw/zinc/69/10/70/343691070.db2.gz NGSXOCOFZLXENC-HBNTYKKESA-N -1 0 198.306 3.170 10 0 AGAERM CC(C)[C@@H]1CC[C@H](C)[C@H](CC(=O)[O-])C1 100337783 343715659 /nfs/dbraw/zinc/71/56/59/343715659.db2.gz NGSXOCOFZLXENC-AXFHLTTASA-N -1 0 198.306 3.170 10 0 AGAERM [CH2]c1cccc2ccccc12 111457659 343754763 /nfs/dbraw/zinc/75/47/63/343754763.db2.gz PHRABVHYUHIYGY-UHFFFAOYSA-N -1 0 141.193 3.022 10 0 AGAERM CC(C)C1CCC(CCC(=O)[O-])CC1 118246048 343775179 /nfs/dbraw/zinc/77/51/79/343775179.db2.gz FAPYBPAXEODKJP-UHFFFAOYSA-N -1 0 198.306 3.314 10 0 AGAERM CCCCCCCCC1=C[C@H]1C(=O)[O-] 118693392 343775866 /nfs/dbraw/zinc/77/58/66/343775866.db2.gz ODGTXTCMYZBMBU-LLVKDONJSA-N -1 0 196.290 3.378 10 0 AGAERM CCCCCCCCC1=C[C@@H]1C(=O)[O-] 118693390 343776048 /nfs/dbraw/zinc/77/60/48/343776048.db2.gz ODGTXTCMYZBMBU-NSHDSACASA-N -1 0 196.290 3.378 10 0 AGAERM O=C([O-])C1(C2CCCCCC2)CCC1 128819117 343837894 /nfs/dbraw/zinc/83/78/94/343837894.db2.gz SEBAHIAWHWNGEM-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM CC(C)(C(=O)[O-])C1CCCCCC1 128817347 343837932 /nfs/dbraw/zinc/83/79/32/343837932.db2.gz CBSARZFILNVFPA-UHFFFAOYSA-N -1 0 184.279 3.068 10 0 AGAERM C=C(CCC=C(C)C)[C@H](C)C(=O)[O-] 137288229 343984691 /nfs/dbraw/zinc/98/46/91/343984691.db2.gz KSMCAKKBMSJMNE-JTQLQIEISA-N -1 0 182.263 3.010 10 0 AGAERM CC(C)c1cc(Cl)ccc1C(=O)[O-] 138232761 343988650 /nfs/dbraw/zinc/98/86/50/343988650.db2.gz QWUVOWBHPQKPLZ-UHFFFAOYSA-N -1 0 198.649 3.162 10 0 AGAERM CC(C)[C@H]1CC=C(CCC(=O)[O-])CC1 139071674 343992493 /nfs/dbraw/zinc/99/24/93/343992493.db2.gz YUISXEPWCYTDQH-NSHDSACASA-N -1 0 196.290 3.234 10 0 AGAERM CC(C)[C@@H]1CC=C(CCC(=O)[O-])CC1 139071791 343992591 /nfs/dbraw/zinc/99/25/91/343992591.db2.gz YUISXEPWCYTDQH-LLVKDONJSA-N -1 0 196.290 3.234 10 0 AGAERM CCc1ccc(Cl)c([O-])c1Cl 140880149 344002584 /nfs/dbraw/zinc/00/25/84/344002584.db2.gz JIMWEKRERSDLIC-UHFFFAOYSA-N -1 0 191.057 3.261 10 0 AGAERM O=C([O-])/C=C\C=C1CCCCCCC1 144513877 344027694 /nfs/dbraw/zinc/02/76/94/344027694.db2.gz IUUPICYRWUIOAD-POHAHGRESA-N -1 0 194.274 3.298 10 0 AGAERM Oc1cc(F)ccc1-c1cccs1 144802327 344029341 /nfs/dbraw/zinc/02/93/41/344029341.db2.gz FWKNBJYESAVTTP-UHFFFAOYSA-N -1 0 194.230 3.260 10 0 AGAERM CCCCC1=C(C(=O)[O-])CCCC1 146188660 344039640 /nfs/dbraw/zinc/03/96/40/344039640.db2.gz SENHBPJSGPBXQY-UHFFFAOYSA-N -1 0 182.263 3.132 10 0 AGAERM Cc1cc(Cl)cc([O-])c1Cl 148602976 344056467 /nfs/dbraw/zinc/05/64/67/344056467.db2.gz WVHICYNLISHYOB-UHFFFAOYSA-N -1 0 177.030 3.007 10 0 AGAERM O=C([O-])c1cscc1C1CCCC1 149127981 344062488 /nfs/dbraw/zinc/06/24/88/344062488.db2.gz BXYWBKGRMYSSTI-UHFFFAOYSA-N -1 0 196.271 3.104 10 0 AGAERM Cc1cc(C)c(C(C)C)cc1C(=O)[O-] 149848301 344072295 /nfs/dbraw/zinc/07/22/95/344072295.db2.gz CDMNBHDDGNZDDS-UHFFFAOYSA-N -1 0 192.258 3.125 10 0 AGAERM [S-]c1ccc2c3c(cccc13)CC2 166924327 344293391 /nfs/dbraw/zinc/29/33/91/344293391.db2.gz YLFBIVKXDPPRAE-UHFFFAOYSA-N -1 0 186.279 3.227 10 0 AGAERM Fc1cc(C(F)(F)F)ccc1[S-] 167347675 344303107 /nfs/dbraw/zinc/30/31/07/344303107.db2.gz MYXZRAOPQRBHCU-UHFFFAOYSA-N -1 0 196.168 3.133 10 0 AGAERM CCCCCC/C=C/[C@H](C)C(=O)[O-] 167468194 344305875 /nfs/dbraw/zinc/30/58/75/344305875.db2.gz FFPJMASULOPVRQ-DDXVTDLHSA-N -1 0 184.279 3.234 10 0 AGAERM CC(C)=Cc1c(C)cccc1C(=O)[O-] 167997990 344318425 /nfs/dbraw/zinc/31/84/25/344318425.db2.gz NLDUBVFNXUQBSZ-UHFFFAOYSA-N -1 0 190.242 3.116 10 0 AGAERM Cc1cc(C(C)(C)C)cc([S-])c1O 196194378 344355987 /nfs/dbraw/zinc/35/59/87/344355987.db2.gz WJKVUSVICHNEJI-UHFFFAOYSA-N -1 0 196.315 3.287 10 0 AGAERM C=C(CCC=C(C)C)[C@@H](C)C(=O)[O-] 196716044 344358943 /nfs/dbraw/zinc/35/89/43/344358943.db2.gz KSMCAKKBMSJMNE-SNVBAGLBSA-N -1 0 182.263 3.010 10 0 AGAERM C=CC[C@H](/C=C/C(=O)[O-])CCCC 217022982 344400214 /nfs/dbraw/zinc/40/02/14/344400214.db2.gz HXIYASKFDALTTJ-DDXVTDLHSA-N -1 0 182.263 3.010 10 0 AGAERM C=CC[C@@H](/C=C/C(=O)[O-])CCCC 217022940 344400423 /nfs/dbraw/zinc/40/04/23/344400423.db2.gz HXIYASKFDALTTJ-AAXQSMANSA-N -1 0 182.263 3.010 10 0 AGAERM CC[C@H](C)[C@@H]1C[C@@H](C)CC[C@@H]1C(=O)[O-] 218178000 344410084 /nfs/dbraw/zinc/41/00/84/344410084.db2.gz HMBNOLIAUUPTGK-NAKRPEOUSA-N -1 0 198.306 3.170 10 0 AGAERM CC/C=C/C/C=C/C=C(\CC)C(=O)[O-] 223188033 344457932 /nfs/dbraw/zinc/45/79/32/344457932.db2.gz YQDWDKBQPMCJSH-WLNWXRDVSA-N -1 0 194.274 3.320 10 0 AGAERM Cc1cc(F)c(Cl)cc1[S-] 238524969 344810998 /nfs/dbraw/zinc/81/09/98/344810998.db2.gz OVQVESAQGNQCDV-UHFFFAOYSA-N -1 0 176.643 3.076 10 0 AGAERM Oc1cc(F)c(Cl)cc1C1CC1 236567393 344789335 /nfs/dbraw/zinc/78/93/35/344789335.db2.gz XQFPJWYFEDVSFO-UHFFFAOYSA-N -1 0 186.613 3.062 10 0 AGAERM Cc1c(F)cc([S-])cc1Cl 238487218 344809096 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/nfs/dbraw/zinc/65/21/89/346652189.db2.gz WIQCBFLLZCZCMC-UHFFFAOYSA-N -1 0 194.255 3.014 10 0 AGAERM CC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)[O-] 584608801 346725039 /nfs/dbraw/zinc/72/50/39/346725039.db2.gz MMFPDXXSPJWGQM-UTLUCORTSA-N -1 0 186.295 3.170 10 0 AGAERM CC[C@@H](C)CCCCCCC(=O)[O-] 2037147 351301868 /nfs/dbraw/zinc/30/18/68/351301868.db2.gz WGKCPRZDCLXOIQ-SNVBAGLBSA-N -1 0 186.295 3.458 10 0 endogenous,in-man AGAERM CCCCCC[C@@H]1C[C@H]1CC(=O)[O-] 14439083 351373948 /nfs/dbraw/zinc/37/39/48/351373948.db2.gz DSMAUFFXECFFMC-ZJUUUORDSA-N -1 0 184.279 3.068 10 0 endogenous,in-man AGAERM CCCCCC[C@H]1C[C@H]1CC(=O)[O-] 14439085 351373880 /nfs/dbraw/zinc/37/38/80/351373880.db2.gz DSMAUFFXECFFMC-UWVGGRQHSA-N -1 0 184.279 3.068 10 0 endogenous,in-man AGAERM CC(C)COc1ccc([S-])cc1 77270049 351626466 /nfs/dbraw/zinc/62/64/66/351626466.db2.gz XJHAXOAGVURQJV-UHFFFAOYSA-N -1 0 182.288 3.010 10 0 AGAERM CC(C)COc1ccccc1[S-] 95730525 351672408 /nfs/dbraw/zinc/67/24/08/351672408.db2.gz LLFPQUFPCRTVAJ-UHFFFAOYSA-N -1 0 182.288 3.010 10 0 AGAERM CC(C)COc1cccc([S-])c1 95730529 351672620 /nfs/dbraw/zinc/67/26/20/351672620.db2.gz FPWVYESWUWFLON-UHFFFAOYSA-N -1 0 182.288 3.010 10 0 AGAERM CC(C)([NH])CCC1CCCCC1 100047002 351687882 /nfs/dbraw/zinc/68/78/82/351687882.db2.gz PDCMUGDEQPYFEP-UHFFFAOYSA-N -1 0 168.304 3.408 10 0 AGAERM Fc1cc(F)c(C(F)F)c([S-])c1 306908267 351973526 /nfs/dbraw/zinc/97/35/26/351973526.db2.gz FHYZBEGGVLXCLJ-UHFFFAOYSA-N -1 0 196.168 3.191 10 0 AGAERM O=C([O-])c1ccsc1C1=CCCC1 575463557 352255259 /nfs/dbraw/zinc/25/52/59/352255259.db2.gz DYODZHLWCKBDBU-UHFFFAOYSA-N -1 0 194.255 3.014 10 0 AGAERM Cc1cc(C#N)c(C(F)F)cc1[S-] 575642409 352870199 /nfs/dbraw/zinc/87/01/99/352870199.db2.gz AWNPMMZQGRXUFL-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc([S-])cc(C(F)F)c1C#N 575642462 352870212 /nfs/dbraw/zinc/87/02/12/352870212.db2.gz BMBATPVAUWNGBD-UHFFFAOYSA-N -1 0 199.225 3.093 10 0 AGAERM Cc1cc([S-])c(C(F)F)cc1C#N 575642844 352870838 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DQSMOELUWPYZAZ-QWRGUYRKSA-N -1 0 196.290 3.068 10 0 AGAERM CC[C@@H]1CCC[C@H]([C@@H](CC)C(=O)[O-])C1 86338799 572916027 /nfs/dbraw/zinc/91/60/27/572916027.db2.gz MDTGKEMEJJHMLR-OUAUKWLOSA-N -1 0 198.306 3.314 10 0 AGAERM CC(C)(C)C/C=C/C/C=C/C(=O)[O-] 238084696 572916059 /nfs/dbraw/zinc/91/60/59/572916059.db2.gz PXOLFNCTMOBEKN-KQQUZDAGSA-N -1 0 182.263 3.010 10 0 AGAERM CCC[C@H](C)[C@]1(C(=O)[O-])CC[C@@H](C)C1 233340283 573184182 /nfs/dbraw/zinc/18/41/82/573184182.db2.gz PFJCUEVSZCINAZ-SCVCMEIPSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@@H]1CC(C)=C(C)C[C@@]1(C)C(=O)[O-] 238302445 573199426 /nfs/dbraw/zinc/19/94/26/573199426.db2.gz ZMWUOEVOQGQCJS-ZYHUDNBSSA-N -1 0 196.290 3.234 10 0 AGAERM CCc1cccc([S-])c1Cl 238302805 573199543 /nfs/dbraw/zinc/19/95/43/573199543.db2.gz UKLCTQNEYSNZNB-UHFFFAOYSA-N -1 0 172.680 3.191 10 0 AGAERM CC[C@@]1(C(=O)[O-])CCCCC[C@H]1C 238306961 573213309 /nfs/dbraw/zinc/21/33/09/573213309.db2.gz PBWFDNIJFXZCLK-MWLCHTKSSA-N -1 0 184.279 3.068 10 0 AGAERM 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ACLBBKOEEDMYEP-NHCYSSNCSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@H]1CCC[C@H](C(C)(C)C(=O)[O-])C1 86339391 573370100 /nfs/dbraw/zinc/37/01/00/573370100.db2.gz CFRYPVIJYZCPKU-UWVGGRQHSA-N -1 0 198.306 3.314 10 0 AGAERM CC[C@@H]1CCCC[C@H]1C(C)(C)C(=O)[O-] 86339319 573370249 /nfs/dbraw/zinc/37/02/49/573370249.db2.gz IBLMMZVOGATDHH-NXEZZACHSA-N -1 0 198.306 3.314 10 0 AGAERM CCC1CCC(C(C)(C)C(=O)[O-])CC1 86339357 573370923 /nfs/dbraw/zinc/37/09/23/573370923.db2.gz GVOVHLANEPEZNO-UHFFFAOYSA-N -1 0 198.306 3.314 10 0 AGAERM O=C([O-])C1(CC2CCC2)CCCCC1 86339574 573370943 /nfs/dbraw/zinc/37/09/43/573370943.db2.gz RXJARJYKXGGEBR-UHFFFAOYSA-N -1 0 196.290 3.212 10 0 AGAERM CC[C@@H]1CCC[C@@H](C(C)(C)C(=O)[O-])C1 86339394 573370952 /nfs/dbraw/zinc/37/09/52/573370952.db2.gz CFRYPVIJYZCPKU-NXEZZACHSA-N -1 0 198.306 3.314 10 0 AGAERM C[C@H]1C[C@@H](C(C)(C)C(=O)[O-])CC[C@H]1C 86339432 573371045 /nfs/dbraw/zinc/37/10/45/573371045.db2.gz RVLUAVIMFNGRRG-UTLUCORTSA-N -1 0 198.306 3.170 10 0 AGAERM 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