smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1ccc(C(=O)[O-])c(Cl)c1 1729007 533058642 /nfs/dbraw/zinc/05/86/42/533058642.db2.gz SELSOKMSAZQJOJ-UHFFFAOYSA-N -1 0 185.610 2.080 50 0 in-vitro AEAARM O=C([O-])/C(F)=C\c1ccccc1 4946102 534480041 /nfs/dbraw/zinc/48/00/41/534480041.db2.gz QONCEXMULRJPPY-SOFGYWHQSA-N -1 0 166.151 2.082 50 0 AEAARM Cc1onc(C2CCCC2)c1C(=O)[O-] 20440842 537785534 /nfs/dbraw/zinc/78/55/34/537785534.db2.gz SAUQFOSCXZJZTK-UHFFFAOYSA-N -1 0 195.218 2.339 50 0 AEAARM Cc1ccc(Cl)cc1[S@](=O)[O-] 34489229 537792781 /nfs/dbraw/zinc/79/27/81/537792781.db2.gz KAPZHFWHVPBETR-UHFFFAOYSA-N -1 0 190.651 2.229 50 0 AEAARM CC(C)Cc1ncc(C(=O)[O-])s1 34975453 537794836 /nfs/dbraw/zinc/79/48/36/537794836.db2.gz XWZVASZLGOMVOE-UHFFFAOYSA-N -1 0 185.248 2.040 50 0 AEAARM CCCO[C@@H](C(=O)[O-])c1ccccc1 37024531 537804447 /nfs/dbraw/zinc/80/44/47/537804447.db2.gz SYVQJLVWLPTGJH-SNVBAGLBSA-N 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/nfs/dbraw/zinc/87/55/47/537875547.db2.gz JPTDJFAVTPWQOE-UHFFFAOYSA-N -1 0 198.268 2.482 50 0 AEAARM CC[C@@H](C(=O)[O-])C1CCSCC1 82391196 537880225 /nfs/dbraw/zinc/88/02/25/537880225.db2.gz VMSFREQCFNMBKB-MRVPVSSYSA-N -1 0 188.292 2.240 50 0 AEAARM Cc1ccc2cnc(C(=O)[O-])cc2c1 82391876 537881889 /nfs/dbraw/zinc/88/18/89/537881889.db2.gz PZAQCHWKBBYXCK-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM CC[C@H](C(=O)[O-])C1CCSCC1 82391195 537882433 /nfs/dbraw/zinc/88/24/33/537882433.db2.gz VMSFREQCFNMBKB-QMMMGPOBSA-N -1 0 188.292 2.240 50 0 AEAARM CC(C)(C)Cc1ncc(C(=O)[O-])s1 82673454 537885676 /nfs/dbraw/zinc/88/56/76/537885676.db2.gz FQLCTOUZKZFXHW-UHFFFAOYSA-N -1 0 199.275 2.430 50 0 AEAARM CC1(C)CCC[C@@H]1CC(=O)[O-] 83823061 537902010 /nfs/dbraw/zinc/90/20/10/537902010.db2.gz IAXZESAIRXYMDM-SSDOTTSWSA-N -1 0 156.225 2.287 50 0 AEAARM CC1(C)CCC[C@H]1CC(=O)[O-] 83823063 537902713 /nfs/dbraw/zinc/90/27/13/537902713.db2.gz IAXZESAIRXYMDM-ZETCQYMHSA-N -1 0 156.225 2.287 50 0 AEAARM C[C@@H]1CC[C@@H]([C@@H](C)C(=O)[O-])C1 83823149 537902765 /nfs/dbraw/zinc/90/27/65/537902765.db2.gz IHRIEQDKBIYQBC-BWZBUEFSSA-N -1 0 156.225 2.143 50 0 AEAARM C[C@@H]1CC[C@H]([C@@H](C)C(=O)[O-])C1 83823145 537903144 /nfs/dbraw/zinc/90/31/44/537903144.db2.gz IHRIEQDKBIYQBC-PRJMDXOYSA-N -1 0 156.225 2.143 50 0 AEAARM C[C@@H]1CCC[C@@H]([C@H](F)C(=O)[O-])C1 88157242 537942298 /nfs/dbraw/zinc/94/22/98/537942298.db2.gz JJBXTLYMUAZMTR-PRJMDXOYSA-N -1 0 174.215 2.235 50 0 AEAARM Cc1ccc([S-])c(C=O)c1 90668822 537942374 /nfs/dbraw/zinc/94/23/74/537942374.db2.gz HQROGVVBGYLYSX-UHFFFAOYSA-N -1 0 152.218 2.096 50 0 AEAARM O=C([O-])[C@@H](F)C1CCCCCC1 88157326 537942680 /nfs/dbraw/zinc/94/26/80/537942680.db2.gz QNNUKXSQHFFVFH-QMMMGPOBSA-N -1 0 174.215 2.380 50 0 AEAARM C[C@H]1CC([C@H](F)C(=O)[O-])C[C@H](C)C1 88157570 537942772 /nfs/dbraw/zinc/94/27/72/537942772.db2.gz INDOWNYHOSMNLF-BHNWBGBOSA-N -1 0 188.242 2.481 50 0 AEAARM C[C@@H]1CCC[C@H]([C@H](F)C(=O)[O-])C1 88157240 537943546 /nfs/dbraw/zinc/94/35/46/537943546.db2.gz JJBXTLYMUAZMTR-CSMHCCOUSA-N -1 0 174.215 2.235 50 0 AEAARM O=C([O-])[C@H](F)C1CCCCCC1 88157327 537944254 /nfs/dbraw/zinc/94/42/54/537944254.db2.gz QNNUKXSQHFFVFH-MRVPVSSYSA-N -1 0 174.215 2.380 50 0 AEAARM Cc1cc(Cl)ccc1[S@@](=O)[O-] 96662619 537946217 /nfs/dbraw/zinc/94/62/17/537946217.db2.gz XTUPBNCHVBBMPA-UHFFFAOYSA-N -1 0 190.651 2.229 50 0 AEAARM CNc1ccc([S-])cc1 104622761 537954157 /nfs/dbraw/zinc/95/41/57/537954157.db2.gz FEIHCAFTYDPAHR-UHFFFAOYSA-N -1 0 139.223 2.017 50 0 AEAARM O=C([O-])CCCCC1CC1 104698673 537955566 /nfs/dbraw/zinc/95/55/66/537955566.db2.gz GIQHUMQLXXRAHV-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 AEAARM Cc1occc1C([O-])=CC(=O)C(C)C 108308401 537962547 /nfs/dbraw/zinc/96/25/47/537962547.db2.gz ZQRVBJFZCTUQMJ-UHFFFAOYSA-N -1 0 194.230 2.386 50 0 AEAARM C[C@@](F)(C(=O)[O-])c1ccc(F)cc1 108298690 537963545 /nfs/dbraw/zinc/96/35/45/537963545.db2.gz WWTSAXSDTSVENQ-VIFPVBQESA-N -1 0 186.157 2.095 50 0 AEAARM C[C@](F)(C(=O)[O-])c1ccc(F)cc1 108298686 537963885 /nfs/dbraw/zinc/96/38/85/537963885.db2.gz WWTSAXSDTSVENQ-SECBINFHSA-N -1 0 186.157 2.095 50 0 AEAARM Cc1ccc2c(C(=O)[O-])coc2c1 108368889 537965391 /nfs/dbraw/zinc/96/53/91/537965391.db2.gz LVFZGUWNGDFJPC-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 AEAARM CCOC(=O)c1ccc([S-])cc1 117124815 537969762 /nfs/dbraw/zinc/96/97/62/537969762.db2.gz NBBWLOJCZSYDAD-UHFFFAOYSA-N -1 0 182.244 2.152 50 0 AEAARM O=[S@]([O-])Cc1ccc(Cl)cc1 141632129 537994522 /nfs/dbraw/zinc/99/45/22/537994522.db2.gz VMHBLCOVWRALQY-UHFFFAOYSA-N -1 0 190.651 2.062 50 0 AEAARM COc1cc(C)cc(OC)c1[S-] 149609877 538007268 /nfs/dbraw/zinc/00/72/68/538007268.db2.gz MRGQBUSXXGLXBT-UHFFFAOYSA-N -1 0 184.260 2.301 50 0 AEAARM O=[S@@]([O-])c1cc(F)ccc1Cl 162612047 538073940 /nfs/dbraw/zinc/07/39/40/538073940.db2.gz QEGTWZFCLFGWIC-UHFFFAOYSA-N -1 0 194.614 2.060 50 0 AEAARM O=C([O-])c1ccc2c(c1)CCCCN2 213528533 538191142 /nfs/dbraw/zinc/19/11/42/538191142.db2.gz TZGKFHVAOBIIFK-UHFFFAOYSA-N -1 0 191.230 2.133 50 0 AEAARM O=C([O-])c1ccc(C(F)F)c(F)c1 213442806 538191523 /nfs/dbraw/zinc/19/15/23/538191523.db2.gz OKQMWAGMDCSUTC-UHFFFAOYSA-N -1 0 190.120 2.462 50 0 AEAARM C[C@@H]1[C@H](C(=O)[O-])[C@@H]1c1ccccc1 216407363 538192209 /nfs/dbraw/zinc/19/22/09/538192209.db2.gz MRSGPOUTCALJOZ-HGNGGELXSA-N -1 0 176.215 2.121 50 0 in-vitro AEAARM CC1(c2ccccc2C(=O)[O-])CC1 238242528 538254235 /nfs/dbraw/zinc/25/42/35/538254235.db2.gz DACFJVCFVNMHEA-UHFFFAOYSA-N -1 0 176.215 2.436 50 0 AEAARM CC(C)Oc1cccc(C(=O)[O-])c1F 306559022 538307149 /nfs/dbraw/zinc/30/71/49/538307149.db2.gz ADISUGFAMDFUHD-UHFFFAOYSA-N -1 0 198.193 2.311 50 0 AEAARM O=C([O-])c1cc(F)cc2ncccc12 669370981 538442220 /nfs/dbraw/zinc/44/22/20/538442220.db2.gz IKBSIXAQDQPMII-UHFFFAOYSA-N -1 0 191.161 2.072 50 0 AEAARM Cc1cc(C=O)cc(C)c1[S-] 669372766 538442394 /nfs/dbraw/zinc/44/23/94/538442394.db2.gz ZTTBVHSVIVGPAN-UHFFFAOYSA-N -1 0 166.245 2.405 50 0 AEAARM O=Cc1cc(F)cc(F)c1[S-] 669372191 538442450 /nfs/dbraw/zinc/44/24/50/538442450.db2.gz HDSKHBQRCKHBNV-UHFFFAOYSA-N -1 0 174.171 2.066 50 0 AEAARM CCOc1cccc(C=O)c1[S-] 669372247 538442588 /nfs/dbraw/zinc/44/25/88/538442588.db2.gz KJYFVPJRLPUOQP-UHFFFAOYSA-N -1 0 182.244 2.187 50 0 AEAARM O=[S@]([O-])Cc1ccccc1Cl 142608282 541305698 /nfs/dbraw/zinc/30/56/98/541305698.db2.gz PMPFCYQVUPKJIM-UHFFFAOYSA-N -1 0 190.651 2.062 50 0 AEAARM CCOc1cc(C=O)ccc1[S-] 215180447 541316514 /nfs/dbraw/zinc/31/65/14/541316514.db2.gz GAGBRFLKCCIRNY-UHFFFAOYSA-N -1 0 182.244 2.187 50 0 AEAARM O=C([O-])c1c(F)ccc2ccoc12 219564175 541317861 /nfs/dbraw/zinc/31/78/61/541317861.db2.gz OBVOVAWAKKDUFL-UHFFFAOYSA-N -1 0 180.134 2.270 50 0 AEAARM CC(C)C(=O)C=C([O-])c1ccco1 61442187 756965316 /nfs/dbraw/zinc/96/53/16/756965316.db2.gz OCKWUASFLWNWPF-UHFFFAOYSA-N -1 0 180.203 2.078 50 0 AEAARM CC(C)(C)C1(C(=O)[O-])CCC1 82845479 756976934 /nfs/dbraw/zinc/97/69/34/756976934.db2.gz CZLFDPZHKQNBLJ-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 AEAARM O=C([O-])c1c(F)ccc2occc12 212843692 757031578 /nfs/dbraw/zinc/03/15/78/757031578.db2.gz XOPTVRRITNEBNF-UHFFFAOYSA-N -1 0 180.134 2.270 50 0 AEAARM CC1(c2cccc(C(=O)[O-])c2)CC1 139729431 571973809 /nfs/dbraw/zinc/97/38/09/571973809.db2.gz FLWNINVYCYHRKV-UHFFFAOYSA-N -1 0 176.215 2.436 50 0 AEAARM Cc1cc(C(C)(C)C(=O)[O-])cs1 82393223 573026276 /nfs/dbraw/zinc/02/62/76/573026276.db2.gz MSGQFNDVRHNEQU-UHFFFAOYSA-N -1 0 184.260 2.419 50 0 AEAARM Cc1ccc(Cl)c([O-])c1C=O 83137548 573423400 /nfs/dbraw/zinc/42/34/00/573423400.db2.gz LPMXSVMNUSEYPY-UHFFFAOYSA-N -1 0 170.595 2.167 50 0 AEAARM CCC(=O)c1ccc([O-])c(F)c1F 88120945 573069147 /nfs/dbraw/zinc/06/91/47/573069147.db2.gz JXNHERNGHLTOSA-UHFFFAOYSA-N -1 0 186.157 2.263 50 0 AEAARM O=C([O-])C[C@@H]1CCCC(F)(F)C1 108291788 573738614 /nfs/dbraw/zinc/73/86/14/573738614.db2.gz FSVIPQWQGWXNKS-LURJTMIESA-N -1 0 178.178 2.287 50 0 AEAARM Cc1cc(F)cc([C@@H](C)C(=O)[O-])c1 84447261 573895492 /nfs/dbraw/zinc/89/54/92/573895492.db2.gz HMDPLICDOQTIQD-SSDOTTSWSA-N -1 0 182.194 2.322 50 0 AEAARM O=C([O-])c1cc[nH]c1C1CCCC1 84445297 573895954 /nfs/dbraw/zinc/89/59/54/573895954.db2.gz UTBDSPPUHWEBHB-UHFFFAOYSA-N -1 0 179.219 2.371 50 0 AEAARM Cc1ccc2c(c1)C[C@@H](C(=O)[O-])S2 257903564 573900376 /nfs/dbraw/zinc/90/03/76/573900376.db2.gz ATODMKHRPLWSGL-VIFPVBQESA-N -1 0 194.255 2.096 50 0 AEAARM O=C([S-])CCCOc1ccccc1 98043692 573930160 /nfs/dbraw/zinc/93/01/60/573930160.db2.gz VWZHDNOZPHDYSD-UHFFFAOYSA-N -1 0 196.271 2.302 50 0 AEAARM c1ccc2cc(-c3nn[n-]n3)ccc2c1 2546999 1423444595 /nfs/dbraw/zinc/44/45/95/1423444595.db2.gz CEKHHZHWADUZJK-UHFFFAOYSA-N -1 0 196.213 2.020 50 0 AEAARM Cc1cccc([S-])c1 1574314 560182480 /nfs/dbraw/zinc/18/24/80/560182480.db2.gz WRXOZRLZDJAYDR-UHFFFAOYSA-N -1 0 124.208 2.284 50 0 in-vitro AEAARM Cc1sc(C(=O)[O-])c(C)c1C 14822837 560226797 /nfs/dbraw/zinc/22/67/97/560226797.db2.gz ZHSGKMPXEWBKBM-UHFFFAOYSA-N -1 0 170.233 2.372 50 0 biogenic,in-vitro AEAARM c1ccc2c(-c3nn[n-]n3)cccc2c1 382900 1429918301 /nfs/dbraw/zinc/91/83/01/1429918301.db2.gz 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756960401 674027366 /nfs/dbraw/zinc/02/73/66/674027366.db2.gz KJWBPCYFDDBHQP-NSHDSACASA-N -1 0 192.214 2.020 50 0 AEAARM C[C@]1(c2cccc(C(=O)[O-])c2)CCO1 756960400 674027419 /nfs/dbraw/zinc/02/74/19/674027419.db2.gz KJWBPCYFDDBHQP-LLVKDONJSA-N -1 0 192.214 2.020 50 0 AEAARM CCCc1cc(C(=O)[O-])c(C)o1 722349028 674078480 /nfs/dbraw/zinc/07/84/80/674078480.db2.gz LZNSOSZZCRDJKY-UHFFFAOYSA-N -1 0 168.192 2.239 50 0 AEAARM O=C([O-])c1ccsc1C(F)F 143225674 566267258 /nfs/dbraw/zinc/26/72/58/566267258.db2.gz BFMDXJOTIDRJCC-UHFFFAOYSA-N -1 0 178.159 2.384 50 0 AEAARM CCc1cc(F)cc(C(=O)[O-])c1 213921826 571684744 /nfs/dbraw/zinc/68/47/44/571684744.db2.gz UACPZQPRJQGCSD-UHFFFAOYSA-N -1 0 168.167 2.086 50 0 AEAARM CC(=O)C(C)=C([O-])c1cccs1 104361583 571792071 /nfs/dbraw/zinc/79/20/71/571792071.db2.gz IJAYHSXQTPTMRD-LURJTMIESA-N -1 0 182.244 2.156 50 0 AEAARM CC(=O)C(C)=C([O-])c1cccs1 104361584 571794663 /nfs/dbraw/zinc/79/46/63/571794663.db2.gz IJAYHSXQTPTMRD-ZCFIWIBFSA-N -1 0 182.244 2.156 50 0 AEAARM CCC(=O)C=C([O-])c1cccs1 104467516 571797872 /nfs/dbraw/zinc/79/78/72/571797872.db2.gz CCIGLWJLWGCUMS-UHFFFAOYSA-N -1 0 182.244 2.300 50 0 AEAARM CC(=O)C=C([O-])c1cc(C)oc1C 106379498 571800788 /nfs/dbraw/zinc/80/07/88/571800788.db2.gz RHWRAFCUNVDWDL-UHFFFAOYSA-N -1 0 180.203 2.058 50 0 AEAARM CC[C@H](Oc1ccccc1F)C(=O)[O-] 4892621 571829088 /nfs/dbraw/zinc/82/90/88/571829088.db2.gz DLYKJZCWTHWNBH-QMMMGPOBSA-N -1 0 198.193 2.068 50 0 in-vitro AEAARM CC[C@@H](Oc1ccccc1F)C(=O)[O-] 4892622 571830097 /nfs/dbraw/zinc/83/00/97/571830097.db2.gz DLYKJZCWTHWNBH-MRVPVSSYSA-N -1 0 198.193 2.068 50 0 in-vitro AEAARM S=C1[N-]Cc2ccccc2S1 5517567 571842321 /nfs/dbraw/zinc/84/23/21/571842321.db2.gz UPQSXGQNKWFCQV-UHFFFAOYSA-N -1 0 181.285 2.167 50 0 AEAARM C[C@@H]1[C@@H](C(=O)[O-])C[C@H]2C[C@@H]1C2(C)C 6031798 571857771 /nfs/dbraw/zinc/85/77/71/571857771.db2.gz YCJJWXPLEWSYFQ-XGEHTFHBSA-N -1 0 182.263 2.389 50 0 AEAARM Cc1c(F)ccc2[nH]c(C(=O)[O-])cc12 139000863 571864693 /nfs/dbraw/zinc/86/46/93/571864693.db2.gz VYRUSCDHMAEATM-UHFFFAOYSA-N -1 0 193.177 2.314 50 0 AEAARM CC(C)C(CC(=O)[O-])C(C)C 38973077 571866736 /nfs/dbraw/zinc/86/67/36/571866736.db2.gz DFMRDHIALJTRDQ-UHFFFAOYSA-N -1 0 158.241 2.389 50 0 AEAARM CC1(C)CCC=C(C(=O)[O-])C1 39123106 571896156 /nfs/dbraw/zinc/89/61/56/571896156.db2.gz QWFFNEGDOLEQKA-UHFFFAOYSA-N -1 0 154.209 2.208 50 0 AEAARM O=C([O-])CC1CCC=CCC1 39251083 571916980 /nfs/dbraw/zinc/91/69/80/571916980.db2.gz YSBLXDKXHWPHIX-UHFFFAOYSA-N -1 0 154.209 2.208 50 0 AEAARM C[C@H](C(=O)[O-])c1ccc(N)c(Cl)c1 39385245 571926720 /nfs/dbraw/zinc/92/67/20/571926720.db2.gz KLLHOJJBWVFBDF-YFKPBYRVSA-N -1 0 199.637 2.110 50 0 AEAARM C[C@@H](C(=O)[O-])c1ccc(N)c(Cl)c1 39385246 571927275 /nfs/dbraw/zinc/92/72/75/571927275.db2.gz KLLHOJJBWVFBDF-RXMQYKEDSA-N -1 0 199.637 2.110 50 0 AEAARM CC[C@@H](C)n1nc(C)c(C(=O)[O-])c1C 40930690 571964915 /nfs/dbraw/zinc/96/49/15/571964915.db2.gz QVAIRZAEYQLBRJ-ZCFIWIBFSA-N -1 0 196.250 2.169 50 0 AEAARM CCCCc1nc(C(=O)[O-])cs1 34214359 572001347 /nfs/dbraw/zinc/00/13/47/572001347.db2.gz HRCOEVSFYVJQMT-UHFFFAOYSA-N -1 0 185.248 2.184 50 0 AEAARM CC1(C)C(C(=O)[O-])=Nc2ccccc21 34173862 572061620 /nfs/dbraw/zinc/06/16/20/572061620.db2.gz LZTJAXFZWVNSRF-UHFFFAOYSA-N -1 0 189.214 2.135 50 0 AEAARM O=C([O-])[C@H]1CC=Cc2ccccc21 34540297 572090522 /nfs/dbraw/zinc/09/05/22/572090522.db2.gz XEKCTIFQAYFUSM-JTQLQIEISA-N -1 0 174.199 2.272 50 0 AEAARM O=C([O-])[C@@H]1CC=Cc2ccccc21 34540298 572091792 /nfs/dbraw/zinc/09/17/92/572091792.db2.gz XEKCTIFQAYFUSM-SNVBAGLBSA-N -1 0 174.199 2.272 50 0 AEAARM CC(C)(C)C(F)(F)CC(=O)[O-] 17414682 572104362 /nfs/dbraw/zinc/10/43/62/572104362.db2.gz HFQMDEJNSDYUHD-UHFFFAOYSA-N -1 0 166.167 2.143 50 0 AEAARM CC(F)(F)C(C)(C)CC(=O)[O-] 17414306 572104503 /nfs/dbraw/zinc/10/45/03/572104503.db2.gz HTPZWHAWGVLSCG-UHFFFAOYSA-N -1 0 166.167 2.143 50 0 AEAARM Cc1ccc([C@H](C)C(=O)[O-])cc1C 19726356 572193144 /nfs/dbraw/zinc/19/31/44/572193144.db2.gz LYPQMQLZPPSNPG-VIFPVBQESA-N -1 0 178.231 2.492 50 0 AEAARM Cc1ccc([C@@H](C)C(=O)[O-])cc1C 19726355 572193328 /nfs/dbraw/zinc/19/33/28/572193328.db2.gz LYPQMQLZPPSNPG-SECBINFHSA-N -1 0 178.231 2.492 50 0 AEAARM Cc1ccc(NCCC(=O)[O-])c(C)c1 20231989 572211797 /nfs/dbraw/zinc/21/17/97/572211797.db2.gz XBIJEMZZXRYNNR-UHFFFAOYSA-N -1 0 193.246 2.190 50 0 AEAARM CCCCCc1n[n-]c(=S)o1 20584072 572225485 /nfs/dbraw/zinc/22/54/85/572225485.db2.gz XAYVOBTVZMWMCQ-UHFFFAOYSA-N -1 0 172.253 2.091 50 0 AEAARM O=C([O-])c1ccc(CC2CC2)cc1 140884865 572615214 /nfs/dbraw/zinc/61/52/14/572615214.db2.gz PRQDVTYKDOKDPZ-UHFFFAOYSA-N -1 0 176.215 2.337 50 0 AEAARM Cc1oc(C2CC2)c(C(=O)[O-])c1C 77089194 572727183 /nfs/dbraw/zinc/72/71/83/572727183.db2.gz JPZRNSHMKDMCNW-UHFFFAOYSA-N -1 0 180.203 2.472 50 0 AEAARM O=C([O-])[C@@H]1CC[C@@H]1Cc1ccccc1 87924700 573010020 /nfs/dbraw/zinc/01/00/20/573010020.db2.gz CGFKREIBVZFWPT-GHMZBOCLSA-N -1 0 190.242 2.340 50 0 AEAARM CCc1oc(C)c(C)c1C(=O)[O-] 77088722 573054595 /nfs/dbraw/zinc/05/45/95/573054595.db2.gz GUNFDMMGDIVDEM-UHFFFAOYSA-N -1 0 168.192 2.157 50 0 AEAARM O=C(c1ccc([O-])c(F)c1)C1CC1 88120949 573066591 /nfs/dbraw/zinc/06/65/91/573066591.db2.gz RRNLLJMYMDTEST-UHFFFAOYSA-N -1 0 180.178 2.124 50 0 AEAARM O=C(c1ccc([O-])c(F)c1F)C1CC1 88120940 573066651 /nfs/dbraw/zinc/06/66/51/573066651.db2.gz SZQSSMFRKLWAEV-UHFFFAOYSA-N -1 0 198.168 2.263 50 0 AEAARM Cc1csc2cc(C(=O)[O-])[nH]c12 74302484 573307213 /nfs/dbraw/zinc/30/72/13/573307213.db2.gz CNIVWXIXRNMAHJ-UHFFFAOYSA-N -1 0 181.216 2.236 50 0 AEAARM Cc1c(Cl)cc(F)cc1C(=O)[O-] 86472589 573450765 /nfs/dbraw/zinc/45/07/65/573450765.db2.gz ZFQNTGJSHKQLOC-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 AEAARM O=C([O-])c1[nH]c2ccc(F)cc2c1F 107256885 573452241 /nfs/dbraw/zinc/45/22/41/573452241.db2.gz FRVMBOIRZXTQIQ-UHFFFAOYSA-N -1 0 197.140 2.144 50 0 AEAARM Cc1cc(/C=C/C(=O)[O-])c(F)cc1F 86723257 573596142 /nfs/dbraw/zinc/59/61/42/573596142.db2.gz MWQBSOQWLBJURK-NSCUHMNNSA-N -1 0 198.168 2.371 50 0 AEAARM O=C([O-])c1cc2ccoc2cc1F 258080549 573650234 /nfs/dbraw/zinc/65/02/34/573650234.db2.gz VRJSLGVOQZNZCJ-UHFFFAOYSA-N -1 0 180.134 2.270 50 0 AEAARM Cc1ccc(Cl)c(C(=O)[O-])c1O 83823105 573660348 /nfs/dbraw/zinc/66/03/48/573660348.db2.gz AJRBNUDKXUOATE-UHFFFAOYSA-N -1 0 186.594 2.052 50 0 AEAARM O=C([O-])[C@H]1C[C@H](c2ccccc2)C1 144687932 573672648 /nfs/dbraw/zinc/67/26/48/573672648.db2.gz KOSJHQBPJQYNTB-AOOOYVTPSA-N -1 0 176.215 2.265 50 0 AEAARM CCSC1CCC(C(=O)[O-])CC1 108246715 573703125 /nfs/dbraw/zinc/70/31/25/573703125.db2.gz FQQYRTYZYYKJNU-UHFFFAOYSA-N -1 0 188.292 2.383 50 0 AEAARM O=C([O-])c1cc2ccoc2c(Cl)n1 108270139 573716549 /nfs/dbraw/zinc/71/65/49/573716549.db2.gz PXTZUYPPAYUOEY-UHFFFAOYSA-N -1 0 197.577 2.179 50 0 AEAARM Cc1cc([O-])c(Cl)cc1C=O 108289251 573735828 /nfs/dbraw/zinc/73/58/28/573735828.db2.gz PCMVDQOACUQATO-UHFFFAOYSA-N -1 0 170.595 2.167 50 0 AEAARM O=C([O-])C[C@H]1CCCC(F)(F)C1 108291785 573737569 /nfs/dbraw/zinc/73/75/69/573737569.db2.gz FSVIPQWQGWXNKS-ZCFIWIBFSA-N -1 0 178.178 2.287 50 0 AEAARM O=C([O-])CCC1=CCc2ccccc21 108299931 573743965 /nfs/dbraw/zinc/74/39/65/573743965.db2.gz CXELOVCQOUGAHE-UHFFFAOYSA-N -1 0 188.226 2.491 50 0 AEAARM C[C@H](CCc1cccs1)C(=O)[O-] 41202677 573887503 /nfs/dbraw/zinc/88/75/03/573887503.db2.gz SJRACSCHXITQPW-SSDOTTSWSA-N -1 0 184.260 2.401 50 0 AEAARM S=C1[N-]Cc2ccsc2S1 3163206 573889054 /nfs/dbraw/zinc/88/90/54/573889054.db2.gz PVVMENHULHISRO-UHFFFAOYSA-N -1 0 187.314 2.228 50 0 AEAARM Cc1cc(F)cc([C@H](C)C(=O)[O-])c1 84447263 573893965 /nfs/dbraw/zinc/89/39/65/573893965.db2.gz HMDPLICDOQTIQD-ZETCQYMHSA-N -1 0 182.194 2.322 50 0 AEAARM Cc1ccc2c(c1)C[C@H](C(=O)[O-])S2 257903563 573899997 /nfs/dbraw/zinc/89/99/97/573899997.db2.gz ATODMKHRPLWSGL-SECBINFHSA-N -1 0 194.255 2.096 50 0 AEAARM O=C([O-])Cc1cccc2ccccc12 391809 574411024 /nfs/dbraw/zinc/41/10/24/574411024.db2.gz PRPINYUDVPFIRX-UHFFFAOYSA-N -1 0 186.210 2.467 50 0 endogenous,investigational AEAARM CCCCC[C@@H](C)C(=O)[O-] 2039799 574411767 /nfs/dbraw/zinc/41/17/67/574411767.db2.gz NKBWMBRPILTCRD-SSDOTTSWSA-N -1 0 144.214 2.287 50 0 endogenous,in-man AEAARM CCCCC[C@H](C)C(=O)[O-] 2039800 574411772 /nfs/dbraw/zinc/41/17/72/574411772.db2.gz NKBWMBRPILTCRD-ZETCQYMHSA-N -1 0 144.214 2.287 50 0 endogenous,in-man AEAARM O=C([O-])CC1CCCCC1 6660884 574412744 /nfs/dbraw/zinc/41/27/44/574412744.db2.gz LJOODBDWMQKMFB-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 endogenous,in-man AEAARM Cc1ccccc1[S-] 21303045 574413934 /nfs/dbraw/zinc/41/39/34/574413934.db2.gz LXUNZSDDXMPKLP-UHFFFAOYSA-N -1 0 124.208 2.284 50 0 endogenous,in-man AEAARM Cc1[nH]c(C(C)(C)C)cc1C(=O)[O-] 82395932 486811970 /nfs/dbraw/zinc/81/19/70/486811970.db2.gz BZBWSWSZEONYDO-UHFFFAOYSA-N -1 0 181.235 2.319 50 0 AEAARM O=C([O-])c1cc(F)cc2ccoc12 108266456 486922820 /nfs/dbraw/zinc/92/28/20/486922820.db2.gz WSJRATHUSPTLAI-UHFFFAOYSA-N -1 0 180.134 2.270 50 0 AEAARM O=C([O-])c1ccc(F)c(C(F)F)c1 213442650 487023636 /nfs/dbraw/zinc/02/36/36/487023636.db2.gz XNQVOHDSKCXHCT-UHFFFAOYSA-N -1 0 190.120 2.462 50 0 AEAARM CC[C@H](C)C(=O)C=C([O-])c1ccco1 388702130 582486167 /nfs/dbraw/zinc/48/61/67/582486167.db2.gz ODRBPNKIPSNTRF-QMMMGPOBSA-N -1 0 194.230 2.468 50 0 AEAARM CC[C@@H](C)C(=O)C=C([O-])c1ccco1 388702128 582486389 /nfs/dbraw/zinc/48/63/89/582486389.db2.gz ODRBPNKIPSNTRF-MRVPVSSYSA-N -1 0 194.230 2.468 50 0 AEAARM CCC[C@@H](CC(=O)[O-])C1CC1 378963185 582712403 /nfs/dbraw/zinc/71/24/03/582712403.db2.gz ZTBNDZRVKKUHBT-QMMMGPOBSA-N -1 0 156.225 2.287 50 0 AEAARM CCC[C@H](CC(=O)[O-])C1CC1 378963184 582712720 /nfs/dbraw/zinc/71/27/20/582712720.db2.gz ZTBNDZRVKKUHBT-MRVPVSSYSA-N -1 0 156.225 2.287 50 0 AEAARM O=C([O-])/C=C/c1ccc(C(F)F)o1 757174694 582948332 /nfs/dbraw/zinc/94/83/32/582948332.db2.gz AHEUDXXXNIMTJK-DUXPYHPUSA-N -1 0 188.129 2.315 50 0 AEAARM CC(C)c1cncc([S-])c1 757211007 582950977 /nfs/dbraw/zinc/95/09/77/582950977.db2.gz IRAZOLXFOLNTTH-UHFFFAOYSA-N -1 0 153.250 2.494 50 0 AEAARM CCCc1cncc([S-])c1 757208744 582951508 /nfs/dbraw/zinc/95/15/08/582951508.db2.gz CZJYRSWYVOIBMM-UHFFFAOYSA-N -1 0 153.250 2.323 50 0 AEAARM [S-]c1cncc(C2CC2)c1 757216219 582953284 /nfs/dbraw/zinc/95/32/84/582953284.db2.gz ZBDLIEQTXXMZRK-UHFFFAOYSA-N -1 0 151.234 2.248 50 0 AEAARM CC(C)(C)C(=O)CCCCC(=O)[O-] 2378786 583470356 /nfs/dbraw/zinc/47/03/56/583470356.db2.gz ZHJHGTLWVOXQFF-UHFFFAOYSA-N -1 0 186.251 2.247 50 0 AEAARM Cc1ccccc1CCC(=O)[O-] 396095 583476856 /nfs/dbraw/zinc/47/68/56/583476856.db2.gz JIRKNEAMPYVPTD-UHFFFAOYSA-N -1 0 164.204 2.012 50 0 in-vitro AEAARM CCC(CC)c1cc(C(=O)[O-])on1 51690272 490015883 /nfs/dbraw/zinc/01/58/83/490015883.db2.gz BJZAJUUOXHSEEN-UHFFFAOYSA-N -1 0 183.207 2.276 50 0 in-vitro AEAARM CCCc1cccc(C(=O)[O-])c1 83962950 491026039 /nfs/dbraw/zinc/02/60/39/491026039.db2.gz GIFHXKJTAILWRE-UHFFFAOYSA-N -1 0 164.204 2.337 50 0 AEAARM Cc1nc(Cl)c(C(=O)[O-])c(C)c1C 84226818 491026250 /nfs/dbraw/zinc/02/62/50/491026250.db2.gz WNCIRSTWZOIGBK-UHFFFAOYSA-N -1 0 199.637 2.358 50 0 AEAARM O=C([O-])C1CCC(C2CC2)CC1 200580979 491040222 /nfs/dbraw/zinc/04/02/22/491040222.db2.gz MQWHZJSBTAETGQ-UHFFFAOYSA-N -1 0 168.236 2.287 50 0 AEAARM Cc1c(F)cc(F)cc1/C=C/C(=O)[O-] 263624947 491045896 /nfs/dbraw/zinc/04/58/96/491045896.db2.gz VLFYOEKLUSKHBB-NSCUHMNNSA-N -1 0 198.168 2.371 50 0 AEAARM Cc1cc(F)c(/C=C/C(=O)[O-])c(F)c1 263624612 491045897 /nfs/dbraw/zinc/04/58/97/491045897.db2.gz RXXRJYVPABCBEY-NSCUHMNNSA-N -1 0 198.168 2.371 50 0 AEAARM CCC(=O)C=C([O-])c1ccc(F)cc1 20375450 1188767236 /nfs/dbraw/zinc/76/72/36/1188767236.db2.gz LVQRAXMSLDVBBU-UHFFFAOYSA-N -1 0 194.205 2.378 50 0 AEAARM CCC(=O)C=C([O-])c1ccccc1F 20375534 1188767274 /nfs/dbraw/zinc/76/72/74/1188767274.db2.gz UMNZPFQNLZECIG-UHFFFAOYSA-N -1 0 194.205 2.378 50 0 AEAARM CC(C)(C)C(=O)C=C([O-])c1ccco1 20375924 1188767303 /nfs/dbraw/zinc/76/73/03/1188767303.db2.gz KOPOTUDXOMVLIH-UHFFFAOYSA-N -1 0 194.230 2.468 50 0 AEAARM CCC(=O)C=C([O-])c1ccc(C)o1 20375694 1188767322 /nfs/dbraw/zinc/76/73/22/1188767322.db2.gz KONCXSIPIVUEAA-UHFFFAOYSA-N -1 0 180.203 2.140 50 0 AEAARM CCC(=O)C=C([O-])c1cccc(F)c1 20375517 1188767343 /nfs/dbraw/zinc/76/73/43/1188767343.db2.gz XQIYCKLQZLJYII-UHFFFAOYSA-N -1 0 194.205 2.378 50 0 AEAARM CCCC(=O)CCCCCC(=O)[O-] 2378807 697617686 /nfs/dbraw/zinc/61/76/86/697617686.db2.gz JCWIUYOZBLWKGW-UHFFFAOYSA-N -1 0 186.251 2.391 50 0 AEAARM CCCC(=O)CCCCC(=O)[O-] 2378805 697617750 /nfs/dbraw/zinc/61/77/50/697617750.db2.gz NTQPWIWDPJRIPQ-UHFFFAOYSA-N -1 0 172.224 2.001 50 0 AEAARM CCCCc1ncc(C(=O)[O-])s1 83822452 697627623 /nfs/dbraw/zinc/62/76/23/697627623.db2.gz BNKZFUBCZHESJT-UHFFFAOYSA-N -1 0 185.248 2.184 50 0 AEAARM O=C([O-])[C@@H]1CCC[C@H]2C[C@H]2CC1 536953092 325669165 /nfs/dbraw/zinc/66/91/65/325669165.db2.gz UBZUPTPVECHPTR-HRDYMLBCSA-N -1 0 168.236 2.287 50 0 AEAARM O=C([O-])CCCCCCC(=O)C1CC1 2243660 136407320 /nfs/dbraw/zinc/40/73/20/136407320.db2.gz KQOVMVZQORRTLN-UHFFFAOYSA-N -1 0 198.262 2.391 50 0 AEAARM O=C([O-])CSc1cccc(F)c1 15442766 136407611 /nfs/dbraw/zinc/40/76/11/136407611.db2.gz JDPSVGKEJKYOAZ-UHFFFAOYSA-N -1 0 186.207 2.002 50 0 AEAARM CCOC(=O)c1ccccc1[S-] 21303057 136407754 /nfs/dbraw/zinc/40/77/54/136407754.db2.gz CAIKKJIIZHDMSX-UHFFFAOYSA-N -1 0 182.244 2.152 50 0 AEAARM O=C([O-])c1ccc2ccccc2c1O 37856 342924600 /nfs/dbraw/zinc/92/46/00/342924600.db2.gz SJJCQDRGABAVBB-UHFFFAOYSA-N -1 0 188.182 2.244 50 0 endogenous,in-vitro AEAARM Cc1ccc(C(=O)[O-])cc1C 98166 342926783 /nfs/dbraw/zinc/92/67/83/342926783.db2.gz OPVAJFQBSDUNQA-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 endogenous,in-man AEAARM O=C([O-])c1ccc2cc(O)ccc2c1 156275 342928916 /nfs/dbraw/zinc/92/89/16/342928916.db2.gz KAUQJMHLAFIZDU-UHFFFAOYSA-N -1 0 188.182 2.244 50 0 biogenic,in-vitro AEAARM O=C([O-])Cc1ccc(F)cc1Cl 155749 342928919 /nfs/dbraw/zinc/92/89/19/342928919.db2.gz CDUSPKFHAVQVRQ-UHFFFAOYSA-N -1 0 188.585 2.106 50 0 in-vitro AEAARM Cc1cc(=O)oc2cc([S-])ccc12 156934 342929281 /nfs/dbraw/zinc/92/92/81/342929281.db2.gz BYDNGJQDDNBAHI-UHFFFAOYSA-N -1 0 192.239 2.390 50 0 in-vitro AEAARM Cc1ccc(C)c(C(=O)[O-])c1 157322 342929353 /nfs/dbraw/zinc/92/93/53/342929353.db2.gz XZRHNAFEYMSXRG-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 in-vitro AEAARM O=C([O-])c1cccc(-n2cccc2)c1 158956 342929734 /nfs/dbraw/zinc/92/97/34/342929734.db2.gz PODFNQCZFHLJPH-UHFFFAOYSA-N -1 0 187.198 2.176 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])c(C(F)(F)F)o1 158508 342929762 /nfs/dbraw/zinc/92/97/62/342929762.db2.gz NURNFMNHTHXTDS-UHFFFAOYSA-N -1 0 194.108 2.305 50 0 in-vitro AEAARM Cc1cc(C)c(C(=O)[O-])c(C)c1 159788 342929771 /nfs/dbraw/zinc/92/97/71/342929771.db2.gz FFFIRKXTFQCCKJ-UHFFFAOYSA-N -1 0 164.204 2.310 50 0 in-vitro AEAARM CC1(C(=O)[O-])CCCCC1 164907 342930559 /nfs/dbraw/zinc/93/05/59/342930559.db2.gz REHQLKUNRPCYEW-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 in-vitro AEAARM Cc1[n-]n(-c2ccccc2)c(=O)c1C 173031 342931306 /nfs/dbraw/zinc/93/13/06/342931306.db2.gz BQCMHLUBBYCYFL-QMMMGPOBSA-N -1 0 188.230 2.045 50 0 AEAARM Cc1cc(C(=O)[O-])nc2ccccc12 194641 342931688 /nfs/dbraw/zinc/93/16/88/342931688.db2.gz QBDSKOATHWHNOZ-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 biogenic,in-vitro AEAARM Cc1ccc(CSCC(=O)[O-])cc1 266724 342932424 /nfs/dbraw/zinc/93/24/24/342932424.db2.gz UOIMPBCYXTWNOF-UHFFFAOYSA-N -1 0 196.271 2.313 50 0 in-vitro AEAARM CC[C@H](C(=O)[O-])c1ccccc1 281855 342932853 /nfs/dbraw/zinc/93/28/53/342932853.db2.gz OFJWFSNDPCAWDK-VIFPVBQESA-N -1 0 164.204 2.265 50 0 endogenous,in-man AEAARM O=C([O-])c1sccc1-n1cccc1 158966 342929786 /nfs/dbraw/zinc/92/97/86/342929786.db2.gz WSCYUZJLJQNLSQ-UHFFFAOYSA-N -1 0 193.227 2.237 50 0 in-vitro AEAARM C[C@H](CC(=O)[O-])c1ccccc1 388113 342935535 /nfs/dbraw/zinc/93/55/35/342935535.db2.gz ZZEWMYILWXCRHZ-MRVPVSSYSA-N -1 0 164.204 2.265 50 0 endogenous,in-man AEAARM CC(C)Oc1ccc(C(=O)[O-])cc1 389762 342936393 /nfs/dbraw/zinc/93/63/93/342936393.db2.gz ZVERWTXKKWSSHH-UHFFFAOYSA-N -1 0 180.203 2.172 50 0 biogenic,in-vitro AEAARM C[C@H]1CCCC[C@@H]1CC(=O)[O-] 392268 342936709 /nfs/dbraw/zinc/93/67/09/342936709.db2.gz XZOWBIJUQVPEKP-JGVFFNPUSA-N -1 0 156.225 2.287 50 0 AEAARM Cc1cc(C)c(OCC(=O)[O-])c(C)c1 392597 342936845 /nfs/dbraw/zinc/93/68/45/342936845.db2.gz TVYZUFZJRKBXTB-UHFFFAOYSA-N -1 0 194.230 2.075 50 0 AEAARM Cc1cc(C)c(S(=O)[O-])c(C)c1 399774 342938371 /nfs/dbraw/zinc/93/83/71/342938371.db2.gz CGRMGOGJWHPCFJ-UHFFFAOYSA-N -1 0 184.260 2.192 50 0 in-vitro AEAARM O=C([O-])c1ccccc1C1CC1 492736 342939914 /nfs/dbraw/zinc/93/99/14/342939914.db2.gz NEWMOJFYPOJQIR-UHFFFAOYSA-N -1 0 162.188 2.262 50 0 in-vitro AEAARM Cc1ccccc1CSCC(=O)[O-] 567353 342941270 /nfs/dbraw/zinc/94/12/70/342941270.db2.gz RJOVEGRAZXURHL-UHFFFAOYSA-N -1 0 196.271 2.313 50 0 in-vitro AEAARM Cc1ccc(NC(=O)C(C)C)c(O)c1 1017082 342942881 /nfs/dbraw/zinc/94/28/81/342942881.db2.gz YBJOZVSSYBGTSP-UHFFFAOYSA-N -1 0 193.246 2.295 50 0 AEAARM Cc1c(C(=O)[O-])c2ccccc2n1C 1495000 342945698 /nfs/dbraw/zinc/94/56/98/342945698.db2.gz XYRXQPDMBJNYIU-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM Cc1ccc(O[C@H](C)C(=O)[O-])c(C)c1 1459205 342945705 /nfs/dbraw/zinc/94/57/05/342945705.db2.gz IFJVJZSRAQXZEY-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1ccc2c(C(=O)[O-])cccc2n1 1559162 342946985 /nfs/dbraw/zinc/94/69/85/342946985.db2.gz VKJCKNYCWUGWEW-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM O=C([O-])C1(c2ccc(Cl)cc2)CC1 1555836 342947053 /nfs/dbraw/zinc/94/70/53/342947053.db2.gz YAHLWSGIQJATGG-UHFFFAOYSA-N -1 0 196.633 2.456 50 0 in-vitro AEAARM Cc1ccc(OCCCC(=O)[O-])cc1 1694009 342959647 /nfs/dbraw/zinc/95/96/47/342959647.db2.gz UQLYOAIYJDZSQG-UHFFFAOYSA-N -1 0 194.230 2.239 50 0 in-vitro AEAARM CCCC[C@@H](CC)C(=O)[O-] 1849774 342965000 /nfs/dbraw/zinc/96/50/00/342965000.db2.gz OBETXYAYXDNJHR-SSDOTTSWSA-N -1 0 144.214 2.287 50 0 endogenous,in-man AEAARM Cc1ccc(C(=O)[O-])c(C)c1C 2039974 342968577 /nfs/dbraw/zinc/96/85/77/342968577.db2.gz HDIJZFORGDBEKL-UHFFFAOYSA-N -1 0 164.204 2.310 50 0 AEAARM Cc1cccc2cc(C(=O)[O-])[nH]c12 2169005 342970399 /nfs/dbraw/zinc/97/03/99/342970399.db2.gz OLNYNTKNRVFVBI-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM CCCCCC[C@@H](O)CCC(=O)[O-] 2018034 342966895 /nfs/dbraw/zinc/96/68/95/342966895.db2.gz QQAVZEYXLCYOKO-SECBINFHSA-N -1 0 188.267 2.183 50 0 in-vitro AEAARM CCCC[C@H](C(=O)[O-])n1cccc1 2493497 342972736 /nfs/dbraw/zinc/97/27/36/342972736.db2.gz SDGVPSSJMSATMT-SECBINFHSA-N -1 0 181.235 2.304 50 0 AEAARM Cc1c(F)c(F)cc(C(=O)[O-])c1F 2540004 342975411 /nfs/dbraw/zinc/97/54/11/342975411.db2.gz CISXRFRLKWCFJS-UHFFFAOYSA-N -1 0 190.120 2.111 50 0 in-vitro AEAARM Cc1cc(C)c(CC(=O)[O-])cc1C 3750720 342984517 /nfs/dbraw/zinc/98/45/17/342984517.db2.gz NGJKVDNPUSPLQE-UHFFFAOYSA-N -1 0 178.231 2.239 50 0 in-vitro AEAARM CCc1cccc2cc(C(=O)[O-])[nH]c12 3748652 342984518 /nfs/dbraw/zinc/98/45/18/342984518.db2.gz LWSBDGLASRGBIM-UHFFFAOYSA-N -1 0 189.214 2.429 50 0 in-vitro AEAARM CCc1ccc2cc(C(=O)[O-])[nH]c2c1 3748674 342984535 /nfs/dbraw/zinc/98/45/35/342984535.db2.gz LZMHTROSSYBVAE-UHFFFAOYSA-N -1 0 189.214 2.429 50 0 in-vitro AEAARM Cc1ccc2cc(C(=O)[O-])[nH]c2c1C 3748647 342984540 /nfs/dbraw/zinc/98/45/40/342984540.db2.gz UYOAURXJFUQILR-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM Cc1c(C(=O)[O-])[nH]c2ccccc12 3847691 342985120 /nfs/dbraw/zinc/98/51/20/342985120.db2.gz NCXGWFIXUJHVLI-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1cc(C)c(C(=O)[O-])c(C)c1C=O 3124046 342981177 /nfs/dbraw/zinc/98/11/77/342981177.db2.gz PYGBICXCVJEFME-UHFFFAOYSA-N -1 0 192.214 2.123 50 0 AEAARM CC1(C)Cc2cccc(C(=O)[O-])c2O1 4277308 342990152 /nfs/dbraw/zinc/99/01/52/342990152.db2.gz AVVACPBRCFXZMR-UHFFFAOYSA-N -1 0 192.214 2.098 50 0 in-vitro AEAARM Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1 4294543 342990407 /nfs/dbraw/zinc/99/04/07/342990407.db2.gz GAGYDDATWSBNEG-ZJUUUORDSA-N -1 0 176.215 2.183 50 0 in-vitro AEAARM Cc1ccc([C@H]2C[C@H]2C(=O)[O-])cc1 4294545 342990452 /nfs/dbraw/zinc/99/04/52/342990452.db2.gz GAGYDDATWSBNEG-NXEZZACHSA-N -1 0 176.215 2.183 50 0 in-vitro AEAARM Cc1cc(Cl)c([O-])c(C=O)c1 4299105 342990454 /nfs/dbraw/zinc/99/04/54/342990454.db2.gz OEUMLWRWURKDRL-UHFFFAOYSA-N -1 0 170.595 2.167 50 0 AEAARM C[C@H](Cc1cccs1)C(=O)[O-] 4384401 342991467 /nfs/dbraw/zinc/99/14/67/342991467.db2.gz YAUVRHSZEQIRJG-ZCFIWIBFSA-N -1 0 170.233 2.011 50 0 in-vitro AEAARM CCC(=O)C=C([O-])c1ccccc1 4353336 342991060 /nfs/dbraw/zinc/99/10/60/342991060.db2.gz NKXMBTKMOVMBPH-UHFFFAOYSA-N -1 0 176.215 2.239 50 0 in-vitro AEAARM CC/C(=C/c1cccc(O)c1)C(=O)[O-] 5447583 343003149 /nfs/dbraw/zinc/00/31/49/343003149.db2.gz JGVQTQGCFDAAOM-TWGQIWQCSA-N -1 0 192.214 2.270 50 0 AEAARM Cc1cccc(C)c1O[C@@H](C)C(=O)[O-] 6055954 343012013 /nfs/dbraw/zinc/01/20/13/343012013.db2.gz YCBHDWAQGHERIL-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])c2ncccc2c1 6070540 343012402 /nfs/dbraw/zinc/01/24/02/343012402.db2.gz UUDPHSBAQDGNLA-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM CC(C)Sc1n[n-]c(=S)s1 5859439 343009109 /nfs/dbraw/zinc/00/91/09/343009109.db2.gz VFFRRLLMYABDDC-UHFFFAOYSA-N -1 0 192.334 2.327 50 0 AEAARM Cc1cc2[nH]c(C(=O)[O-])cc2s1 6658376 343015554 /nfs/dbraw/zinc/01/55/54/343015554.db2.gz HNROXXPBCUVOKZ-UHFFFAOYSA-N -1 0 181.216 2.236 50 0 in-vitro AEAARM Cc1cccc2c1cc(C(=O)[O-])n2C 8415503 343018751 /nfs/dbraw/zinc/01/87/51/343018751.db2.gz IHZAGSISYYKXQJ-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM CCn1c(C(=O)[O-])cc2ccccc21 9239702 343021109 /nfs/dbraw/zinc/02/11/09/343021109.db2.gz FPVIIOSXSGECQO-UHFFFAOYSA-N -1 0 189.214 2.359 50 0 in-vitro AEAARM CCc1ccccc1O[C@H](C)C(=O)[O-] 11952391 343027230 /nfs/dbraw/zinc/02/72/30/343027230.db2.gz TTYJFBIZDVMEGK-MRVPVSSYSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM CC(C)c1n[nH]c(=S)n1C1CC1 12505074 343031433 /nfs/dbraw/zinc/03/14/33/343031433.db2.gz RRGUIKMATRQJJC-UHFFFAOYSA-N -1 0 183.280 2.399 50 0 in-vitro AEAARM CCc1ccc(OCCC(=O)[O-])cc1 11797701 343024657 /nfs/dbraw/zinc/02/46/57/343024657.db2.gz RIEODMMNMSIDTL-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CC1=C(C)C[C@@H](C(=O)[O-])CC1 13483722 343035173 /nfs/dbraw/zinc/03/51/73/343035173.db2.gz RKHBXKQTJHREJG-QMMMGPOBSA-N -1 0 154.209 2.208 50 0 AEAARM Cc1cc(=O)c2c(C)cc([O-])cc2o1 14447816 343038901 /nfs/dbraw/zinc/03/89/01/343038901.db2.gz CRNGFKXWIYTEPH-UHFFFAOYSA-N -1 0 190.198 2.115 50 0 endogenous,in-man AEAARM Cc1cc2ccccc2nc1C(=O)[O-] 14983296 343040667 /nfs/dbraw/zinc/04/06/67/343040667.db2.gz PBCSDDOCZANXMI-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1cccc2c(C(=O)[O-])coc12 15017032 343041349 /nfs/dbraw/zinc/04/13/49/343041349.db2.gz OJZFKUVTMWYITA-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 AEAARM CCc1c(C(=O)[O-])[nH]c2ccccc12 19088097 343049251 /nfs/dbraw/zinc/04/92/51/343049251.db2.gz XOALTXJYIZPUCD-UHFFFAOYSA-N -1 0 189.214 2.429 50 0 in-vitro AEAARM CC[C@H]1CCCC[C@H]1OCC(=O)[O-] 19519510 343057704 /nfs/dbraw/zinc/05/77/04/343057704.db2.gz FHYDVIGWMAEWKW-DTWKUNHWSA-N -1 0 186.251 2.056 50 0 in-vitro AEAARM CC[C@H]1CCCC[C@@H]1OCC(=O)[O-] 19519508 343057650 /nfs/dbraw/zinc/05/76/50/343057650.db2.gz FHYDVIGWMAEWKW-IUCAKERBSA-N -1 0 186.251 2.056 50 0 in-vitro AEAARM CC[C@@H]1CCCC[C@H]1OCC(=O)[O-] 19519509 343057651 /nfs/dbraw/zinc/05/76/51/343057651.db2.gz FHYDVIGWMAEWKW-RKDXNWHRSA-N -1 0 186.251 2.056 50 0 in-vitro AEAARM CC[C@@H]1CCCC[C@@H]1OCC(=O)[O-] 19519507 343057672 /nfs/dbraw/zinc/05/76/72/343057672.db2.gz FHYDVIGWMAEWKW-BDAKNGLRSA-N -1 0 186.251 2.056 50 0 in-vitro AEAARM Cc1ccc(/C=C/CC(=O)[O-])cc1 20217014 343069520 /nfs/dbraw/zinc/06/95/20/343069520.db2.gz PTWYCWPHQZDKMI-NSCUHMNNSA-N -1 0 176.215 2.483 50 0 in-vitro AEAARM CCn1ccc2cc(C(=O)[O-])ccc21 20215429 343069595 /nfs/dbraw/zinc/06/95/95/343069595.db2.gz CJGIYGDTQFKWED-UHFFFAOYSA-N -1 0 189.214 2.359 50 0 in-vitro AEAARM Cc1cc2cccc(C(=O)[O-])c2[nH]1 20217015 343069626 /nfs/dbraw/zinc/06/96/26/343069626.db2.gz GRBHTPSKYQXFSP-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 AEAARM Cc1cccc(NCCC(=O)[O-])c1C 20376709 343072524 /nfs/dbraw/zinc/07/25/24/343072524.db2.gz LCADQGIFVXTRTI-UHFFFAOYSA-N -1 0 193.246 2.190 50 0 AEAARM Cc1ccc2ncc(C(=O)[O-])cc2c1 26475174 343088782 /nfs/dbraw/zinc/08/87/82/343088782.db2.gz XILGKXKKWQIQNQ-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccc(C)c(CCC(=O)[O-])c1 32138418 343098124 /nfs/dbraw/zinc/09/81/24/343098124.db2.gz YJUKGBIRIXQUJY-UHFFFAOYSA-N -1 0 178.231 2.321 50 0 in-vitro AEAARM Cc1cccc(C)c1CCC(=O)[O-] 32138417 343098127 /nfs/dbraw/zinc/09/81/27/343098127.db2.gz CMUMYLYPFFNWNN-UHFFFAOYSA-N -1 0 178.231 2.321 50 0 in-vitro AEAARM Cc1cc(Cl)c(C(=O)[O-])cc1F 34119714 343111382 /nfs/dbraw/zinc/11/13/82/343111382.db2.gz WUQWRURRTPWWGH-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 in-vitro AEAARM Cc1ccc(C(=O)[O-])c2c1NCCC2 34195632 343113251 /nfs/dbraw/zinc/11/32/51/343113251.db2.gz NRHUTOXLIVSHQM-UHFFFAOYSA-N -1 0 191.230 2.051 50 0 AEAARM CCCCc1nc(CC(=O)[O-])cs1 36220919 343141718 /nfs/dbraw/zinc/14/17/18/343141718.db2.gz YAJQLVMCIADNLC-UHFFFAOYSA-N -1 0 199.275 2.113 50 0 AEAARM Cc1cc(CCC(=O)[O-])ccc1F 36180245 343141740 /nfs/dbraw/zinc/14/17/40/343141740.db2.gz CYLOSAIKMFNNEO-UHFFFAOYSA-N -1 0 182.194 2.151 50 0 in-vitro AEAARM CC(C)Cc1nc(C(=O)[O-])cs1 36220728 343141750 /nfs/dbraw/zinc/14/17/50/343141750.db2.gz GELCNJDITWBJJG-UHFFFAOYSA-N -1 0 185.248 2.040 50 0 in-vitro AEAARM Cc1ccc(CCC(=O)[O-])cc1F 36294296 343143454 /nfs/dbraw/zinc/14/34/54/343143454.db2.gz DYVQAEHNFXNAEH-UHFFFAOYSA-N -1 0 182.194 2.151 50 0 in-vitro AEAARM Cc1ccc(F)c([S-])c1 36533035 343146922 /nfs/dbraw/zinc/14/69/22/343146922.db2.gz UWNWVKXVJLZBPH-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 AEAARM Cc1ccsc1CCC(=O)[O-] 36893436 343153497 /nfs/dbraw/zinc/15/34/97/343153497.db2.gz MGYPTWCGSILNOX-UHFFFAOYSA-N -1 0 170.233 2.074 50 0 in-vitro AEAARM CCCN(C)c1ccc(C(=O)[O-])cc1 37098610 343159762 /nfs/dbraw/zinc/15/97/62/343159762.db2.gz WKEBBTVZSYBJOZ-UHFFFAOYSA-N -1 0 193.246 2.231 50 0 AEAARM CC[C@@H](CC(F)(F)F)C(=O)[O-] 38865202 343191523 /nfs/dbraw/zinc/19/15/23/343191523.db2.gz ZNYVBGOPXCRMCX-BYPYZUCNSA-N -1 0 170.130 2.050 50 0 AEAARM C[C@H]1C[C@@H](C(=O)[O-])CC[C@H]1C 39066531 343195817 /nfs/dbraw/zinc/19/58/17/343195817.db2.gz HQZRFFDOIJVEFB-CSMHCCOUSA-N -1 0 156.225 2.143 50 0 in-vitro AEAARM CC1(C)CCC[C@@]1(C)C(=O)[O-] 39204535 343206109 /nfs/dbraw/zinc/20/61/09/343206109.db2.gz RCRXFUAPDZIXLS-VIFPVBQESA-N -1 0 156.225 2.287 50 0 AEAARM C[C@H]1c2ccccc2C[C@H]1C(=O)[O-] 39212716 343206513 /nfs/dbraw/zinc/20/65/13/343206513.db2.gz IHSLASJHLBMFJC-OIBJUYFYSA-N -1 0 176.215 2.047 50 0 AEAARM CC1(C(=O)[O-])CCCCCC1 39279502 343209798 /nfs/dbraw/zinc/20/97/98/343209798.db2.gz GULLOFXXKJRCMW-UHFFFAOYSA-N -1 0 156.225 2.432 50 0 in-vitro AEAARM CCCC1(C(=O)[O-])CCC1 39409379 343212084 /nfs/dbraw/zinc/21/20/84/343212084.db2.gz XYZNJVUTBREQQN-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])c1ccc(F)cc1F 40740229 343222777 /nfs/dbraw/zinc/22/27/77/343222777.db2.gz MUQVSIADQYTHLW-YFKPBYRVSA-N -1 0 186.157 2.153 50 0 in-vitro AEAARM Cc1cccc2sc(C(=O)[O-])nc12 45238159 343271934 /nfs/dbraw/zinc/27/19/34/343271934.db2.gz OGZSALMHZWEKSS-UHFFFAOYSA-N -1 0 193.227 2.303 50 0 AEAARM C[C@]1(c2ccccc2)C[C@H]1C(=O)[O-] 49805313 343276946 /nfs/dbraw/zinc/27/69/46/343276946.db2.gz YQGDRMBKFXAICH-GXSJLCMTSA-N -1 0 176.215 2.049 50 0 AEAARM C[C@]1(c2ccccc2F)C[C@H]1C(=O)[O-] 52126666 343301009 /nfs/dbraw/zinc/30/10/09/343301009.db2.gz YLVZNENRYLPASX-GZMMTYOYSA-N -1 0 194.205 2.188 50 0 in-vitro AEAARM CC[C@@]1(C(C)C)C[C@H]1C(=O)[O-] 52126505 343301020 /nfs/dbraw/zinc/30/10/20/343301020.db2.gz MUYNQIMRFSKCFT-CBAPKCEASA-N -1 0 156.225 2.143 50 0 AEAARM CC[C@]1(C(C)C)C[C@H]1C(=O)[O-] 52126504 343301033 /nfs/dbraw/zinc/30/10/33/343301033.db2.gz MUYNQIMRFSKCFT-IONNQARKSA-N -1 0 156.225 2.143 50 0 AEAARM CC[C@@]1(C(C)C)C[C@@H]1C(=O)[O-] 52126503 343301047 /nfs/dbraw/zinc/30/10/47/343301047.db2.gz MUYNQIMRFSKCFT-APPZFPTMSA-N -1 0 156.225 2.143 50 0 AEAARM Cc1ccc2ncccc2c1C(=O)[O-] 58836655 343341485 /nfs/dbraw/zinc/34/14/85/343341485.db2.gz NQOBYBHUXNGHJL-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1cccc(-c2nc(=S)o[n-]2)c1 61881104 343366105 /nfs/dbraw/zinc/36/61/05/343366105.db2.gz KHOCBBOVTZGQJT-UHFFFAOYSA-N -1 0 192.243 2.334 50 0 in-vitro AEAARM Cc1ccccc1-c1nc(=S)o[n-]1 61881086 343366175 /nfs/dbraw/zinc/36/61/75/343366175.db2.gz BBANGTRRDIKOHP-UHFFFAOYSA-N -1 0 192.243 2.334 50 0 in-vitro AEAARM Cc1c(F)cc(Cl)cc1C(=O)[O-] 79387452 343586858 /nfs/dbraw/zinc/58/68/58/343586858.db2.gz LKKZEYJSTIPZNM-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 AEAARM CC[C@H](CC(=O)[O-])C(F)(F)F 82717797 343611587 /nfs/dbraw/zinc/61/15/87/343611587.db2.gz UWBFKJIVHZZGHM-SCSAIBSYSA-N -1 0 170.130 2.050 50 0 AEAARM CCC(=O)c1cc(C(=O)[O-])ccc1F 88611555 343671859 /nfs/dbraw/zinc/67/18/59/343671859.db2.gz HJFDGBROCIOCHF-UHFFFAOYSA-N -1 0 196.177 2.117 50 0 AEAARM Cc1cc(F)cc(C(=O)[O-])c1Cl 95535254 343684393 /nfs/dbraw/zinc/68/43/93/343684393.db2.gz AILHHXAQZADVIH-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 AEAARM Cc1cc2cc(C(=O)[O-])ccc2cn1 95630914 343684953 /nfs/dbraw/zinc/68/49/53/343684953.db2.gz JFIANAOVVFQMDM-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1cccc(Cl)c1CC(=O)[O-] 95934366 343691059 /nfs/dbraw/zinc/69/10/59/343691059.db2.gz DHGFNRCKKXLLDC-UHFFFAOYSA-N -1 0 184.622 2.276 50 0 in-vitro AEAARM C[C@]1(C(=O)[O-])C[C@@]12C[C@@]2(C)C1CC1 102667561 343726225 /nfs/dbraw/zinc/72/62/25/343726225.db2.gz IPEYBUVMPMYREQ-HBNTYKKESA-N -1 0 180.247 2.287 50 0 AEAARM Cc1ccc(-c2cc(=O)n(C)[n-]2)cc1 100231301 343713276 /nfs/dbraw/zinc/71/32/76/343713276.db2.gz DIHZEIPVIPCEON-UHFFFAOYSA-N -1 0 188.230 2.101 50 0 AEAARM Cc1noc(C2CCCC2)c1C(=O)[O-] 127545319 343813221 /nfs/dbraw/zinc/81/32/21/343813221.db2.gz RUIUJPITJMNEBC-UHFFFAOYSA-N -1 0 195.218 2.339 50 0 AEAARM C/C(=C\C(=O)[O-])c1ccccc1F 20259906 166048295 /nfs/dbraw/zinc/04/82/95/166048295.db2.gz XXKVFOSJPHPHOZ-VOTSOKGWSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM C/C(=C\C1CCCC1)C(=O)[O-] 44222173 166048306 /nfs/dbraw/zinc/04/83/06/166048306.db2.gz CJCPUSYBAQVMQR-VOTSOKGWSA-N -1 0 154.209 2.208 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])c1ccccc1 1747118 166048384 /nfs/dbraw/zinc/04/83/84/166048384.db2.gz PEXWJYDPDXUVSV-BQYQJAHWSA-N -1 0 162.188 2.175 50 0 AEAARM C/C(=C\C(=O)[O-])c1ccccc1C 5420241 166048414 /nfs/dbraw/zinc/04/84/14/166048414.db2.gz UQMZDSZTHBWRGZ-VQHVLOKHSA-N -1 0 176.215 2.483 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])c1ccc(F)cc1 11628505 166048863 /nfs/dbraw/zinc/04/88/63/166048863.db2.gz DCEOLKDAOUIFHW-VOTSOKGWSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM C/C(=C/c1ccc(C)cc1)C(=O)[O-] 4532365 166049058 /nfs/dbraw/zinc/04/90/58/166049058.db2.gz OPOOYZXNEUXLBZ-CLFYSBASSA-N -1 0 176.215 2.483 50 0 AEAARM C/C(=C\C(C)(C)C)C(=O)[O-] 75528828 166049140 /nfs/dbraw/zinc/04/91/40/166049140.db2.gz WLWUSHPRMWJNAR-AATRIKPKSA-N -1 0 142.198 2.063 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])c1cccs1 11628498 166049301 /nfs/dbraw/zinc/04/93/01/166049301.db2.gz IYBNJQNUHCXDFR-AATRIKPKSA-N -1 0 168.217 2.236 50 0 AEAARM C/C(=C\C(=O)[O-])c1ccc(F)cc1F 20259932 166049315 /nfs/dbraw/zinc/04/93/15/166049315.db2.gz VHCAKIKWZJMZGF-GQCTYLIASA-N -1 0 198.168 2.453 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])c1cccc(F)c1 20259915 166049330 /nfs/dbraw/zinc/04/93/30/166049330.db2.gz VMVNCTFGRCBYFD-FNORWQNLSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])C(C)(C)C 20259868 166049419 /nfs/dbraw/zinc/04/94/19/166049419.db2.gz NFLSFCFOAOZXFO-AATRIKPKSA-N -1 0 142.198 2.063 50 0 in-vitro AEAARM C/C(=C\C(=O)[O-])c1ccc(C)cc1 395688 166049750 /nfs/dbraw/zinc/04/97/50/166049750.db2.gz YAOUORFQUQWGHU-VQHVLOKHSA-N -1 0 176.215 2.483 50 0 AEAARM C/C(=C\c1cccs1)C(=O)[O-] 4798059 166050345 /nfs/dbraw/zinc/05/03/45/166050345.db2.gz MOHSXXGDTJEXNH-AATRIKPKSA-N -1 0 168.217 2.236 50 0 AEAARM C/C(=C\c1cccc(C)c1)C(=O)[O-] 3051283 166051205 /nfs/dbraw/zinc/05/12/05/166051205.db2.gz CZHSVFRPPVNUGL-VQHVLOKHSA-N -1 0 176.215 2.483 50 0 AEAARM C/C(=C\c1ccc(F)c(F)c1)C(=O)[O-] 44220761 166051208 /nfs/dbraw/zinc/05/12/08/166051208.db2.gz JXZKWSYEPABLCI-GQCTYLIASA-N -1 0 198.168 2.453 50 0 AEAARM C/C(=C\c1ccc(F)cc1)C(=O)[O-] 5808005 166051826 /nfs/dbraw/zinc/05/18/26/166051826.db2.gz AQQMERSMRLTKCK-VOTSOKGWSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM C/C(=C\c1ccccc1)C(=O)[O-] 4521699 166052011 /nfs/dbraw/zinc/05/20/11/166052011.db2.gz XNCRUNXWPDJHGV-BQYQJAHWSA-N -1 0 162.188 2.175 50 0 biogenic,in-vitro AEAARM C/C(=C\c1ccccc1F)C(=O)[O-] 11975991 166052134 /nfs/dbraw/zinc/05/21/34/166052134.db2.gz IDOOGQLFSMTOCE-VOTSOKGWSA-N -1 0 180.178 2.314 50 0 AEAARM C/C=C(\C(=O)[O-])c1ccccc1 136512 166059936 /nfs/dbraw/zinc/05/99/36/166059936.db2.gz UBJNPHAYKBNFOC-MBXJOHMKSA-N -1 0 162.188 2.175 50 0 AEAARM C/C=C/c1cc(C(=O)[O-])ccc1O 488349 166067281 /nfs/dbraw/zinc/06/72/81/166067281.db2.gz TVCLZDLCXCCEPN-NSCUHMNNSA-N -1 0 178.187 2.124 50 0 biogenic AEAARM C=C(C(=O)[O-])c1ccc(C)cc1 41669215 166112642 /nfs/dbraw/zinc/11/26/42/166112642.db2.gz SPMMMKHRSINRIN-UHFFFAOYSA-N -1 0 162.188 2.093 50 0 AEAARM C=C(C(=O)[O-])c1ccc(Cl)cc1 41669276 166112661 /nfs/dbraw/zinc/11/26/61/166112661.db2.gz IAXZBSWYBYZRQZ-UHFFFAOYSA-N -1 0 182.606 2.438 50 0 AEAARM C=Cc1cccc(C(=O)[O-])c1 403410 166222928 /nfs/dbraw/zinc/22/29/28/166222928.db2.gz VWXZFDWVWMQRQR-UHFFFAOYSA-N -1 0 148.161 2.028 50 0 AEAARM C=Cc1ccc(C(=O)[O-])cc1 162323 166223037 /nfs/dbraw/zinc/22/30/37/166223037.db2.gz IRQWEODKXLDORP-UHFFFAOYSA-N -1 0 148.161 2.028 50 0 in-vitro AEAARM C=Cn1c(C(=O)[O-])cc2c1CCCC2 259228 166224513 /nfs/dbraw/zinc/22/45/13/166224513.db2.gz IWDLLWMCEOXYHA-UHFFFAOYSA-N -1 0 191.230 2.166 50 0 AEAARM CC(=C/C(=O)[O-])/C=C/c1ccco1 262313 166230108 /nfs/dbraw/zinc/23/01/08/166230108.db2.gz YQUYSXFOPNDMKO-HTKRNXBHSA-N -1 0 178.187 2.324 50 0 AEAARM CC(=C/C(=O)[O-])/C=C/c1ccoc1 1434518 166230136 /nfs/dbraw/zinc/23/01/36/166230136.db2.gz RZEYOXYTWGBQNY-CYFJSKJZSA-N -1 0 178.187 2.324 50 0 AEAARM CC(/C=C/c1cccnc1)=C\C(=O)[O-] 3896922 166230280 /nfs/dbraw/zinc/23/02/80/166230280.db2.gz RFGMDOCXGCLNGA-NNMZAIBHSA-N -1 0 189.214 2.126 50 0 AEAARM CC(/C=C/c1ccco1)=C\C(=O)[O-] 5380762 166230494 /nfs/dbraw/zinc/23/04/94/166230494.db2.gz YQUYSXFOPNDMKO-AOSYACOCSA-N -1 0 178.187 2.324 50 0 AEAARM CC(/C=C\c1cccnc1)=C/C(=O)[O-] 12339513 166231319 /nfs/dbraw/zinc/23/13/19/166231319.db2.gz RFGMDOCXGCLNGA-PHSHQRSZSA-N -1 0 189.214 2.126 50 0 AEAARM CC(=O)C=C([O-])c1ccc(F)cc1F 100238362 166238228 /nfs/dbraw/zinc/23/82/28/166238228.db2.gz RJMFODAPVGCRSX-UHFFFAOYSA-N -1 0 198.168 2.127 50 0 AEAARM CC(=O)C=C([O-])c1ccc(C)s1 101835869 166239164 /nfs/dbraw/zinc/23/91/64/166239164.db2.gz SAXJMQLHGIPASO-UHFFFAOYSA-N -1 0 182.244 2.218 50 0 AEAARM CC(=O)C=C([O-])c1cc(F)ccc1F 101819221 166239280 /nfs/dbraw/zinc/23/92/80/166239280.db2.gz SYXXDOCLDWASNH-UHFFFAOYSA-N -1 0 198.168 2.127 50 0 AEAARM CC(=O)C=C([O-])c1ccc(C)c(C)c1 100070224 166239303 /nfs/dbraw/zinc/23/93/03/166239303.db2.gz CKRKSPWUZRACIQ-UHFFFAOYSA-N -1 0 190.242 2.465 50 0 AEAARM CC(=O)C=C([O-])c1cc(C)ccc1C 101835676 166239644 /nfs/dbraw/zinc/23/96/44/166239644.db2.gz UHQZCRVBLDQGFH-UHFFFAOYSA-N -1 0 190.242 2.465 50 0 AEAARM CC(=O)C=C([O-])c1ccc(C)cc1C 101838508 166239894 /nfs/dbraw/zinc/23/98/94/166239894.db2.gz YMJBWCNZIKCHER-UHFFFAOYSA-N -1 0 190.242 2.465 50 0 AEAARM CC(=O)C=C([O-])c1ccc(C)cc1 100095795 166240029 /nfs/dbraw/zinc/24/00/29/166240029.db2.gz QJRMUROMTUDYAH-UHFFFAOYSA-N -1 0 176.215 2.157 50 0 in-vitro AEAARM CC(=O)C=C([O-])c1ccccc1C 100081835 166240127 /nfs/dbraw/zinc/24/01/27/166240127.db2.gz NMAFBIMJKFWSCI-UHFFFAOYSA-N -1 0 176.215 2.157 50 0 in-vitro AEAARM CC(=O)C=C([O-])c1ccc(F)c(F)c1 101835825 166240271 /nfs/dbraw/zinc/24/02/71/166240271.db2.gz GNUUSLNYLJCTMP-UHFFFAOYSA-N -1 0 198.168 2.127 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccccc1F 77278658 166295044 /nfs/dbraw/zinc/29/50/44/166295044.db2.gz HUVRBXXVGQUNIT-SSDOTTSWSA-N -1 0 194.205 2.234 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccc(F)cc1 77278652 166295466 /nfs/dbraw/zinc/29/54/66/166295466.db2.gz AFQIVNXEPBPZJZ-SSDOTTSWSA-N -1 0 194.205 2.234 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccccc1 22003967 166296185 /nfs/dbraw/zinc/29/61/85/166296185.db2.gz IRNJRGVFXLVQEK-MRVPVSSYSA-N -1 0 176.215 2.094 50 0 AEAARM CC(=O)Sc1ccccc1C(=O)[O-] 1681258 166296518 /nfs/dbraw/zinc/29/65/18/166296518.db2.gz HIHUAMSKWMGUNW-UHFFFAOYSA-N -1 0 196.227 2.023 50 0 AEAARM CC(=O)C1=C([O-])c2ccccc2CC1 336711 166302577 /nfs/dbraw/zinc/30/25/77/166302577.db2.gz BSELJBOMYPMBNL-JTQLQIEISA-N -1 0 188.226 2.021 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccccc1 22003962 166305440 /nfs/dbraw/zinc/30/54/40/166305440.db2.gz IRNJRGVFXLVQEK-QMMMGPOBSA-N -1 0 176.215 2.094 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccc(F)cc1 77278650 166306469 /nfs/dbraw/zinc/30/64/69/166306469.db2.gz AFQIVNXEPBPZJZ-ZETCQYMHSA-N -1 0 194.205 2.234 50 0 AEAARM CC(=O)C(C)=C([O-])c1ccccc1F 77278656 166307012 /nfs/dbraw/zinc/30/70/12/166307012.db2.gz HUVRBXXVGQUNIT-ZETCQYMHSA-N -1 0 194.205 2.234 50 0 AEAARM CC(=O)C1=C([O-])c2ccccc2CC1 19908324 166308775 /nfs/dbraw/zinc/30/87/75/166308775.db2.gz BSELJBOMYPMBNL-SNVBAGLBSA-N -1 0 188.226 2.021 50 0 AEAARM CC(=O)c1c(C)ccc(C)c1C(=O)[O-] 3080793 166313622 /nfs/dbraw/zinc/31/36/22/166313622.db2.gz PLPCBYJKZUCSKL-UHFFFAOYSA-N -1 0 192.214 2.204 50 0 AEAARM CC(=O)c1ccc(C(=O)[O-])c(Cl)c1 169796150 166322595 /nfs/dbraw/zinc/32/25/95/166322595.db2.gz KASJLCWKGSURCV-UHFFFAOYSA-N -1 0 198.605 2.241 50 0 AEAARM CC(=O)c1ccc(Cl)c([O-])c1 39200927 166324113 /nfs/dbraw/zinc/32/41/13/166324113.db2.gz ZJRFCVYGGNITQR-UHFFFAOYSA-N -1 0 170.595 2.248 50 0 in-vitro AEAARM CC(=O)c1ccc([O-])c(Cl)c1 730510 166325313 /nfs/dbraw/zinc/32/53/13/166325313.db2.gz GMTSPBYBJKGPJF-UHFFFAOYSA-N -1 0 170.595 2.248 50 0 in-vitro AEAARM CC(=O)c1ccc([O-])cc1Cl 2512280 166325604 /nfs/dbraw/zinc/32/56/04/166325604.db2.gz LEQXWOPVKMSPDV-UHFFFAOYSA-N -1 0 170.595 2.248 50 0 in-vitro AEAARM CC(=O)c1ccccc1[S-] 38233997 166330392 /nfs/dbraw/zinc/33/03/92/166330392.db2.gz BUTXTARTNBKCLG-UHFFFAOYSA-N -1 0 152.218 2.178 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])c1ccc(F)cc1 14000276 166342183 /nfs/dbraw/zinc/34/21/83/166342183.db2.gz IOSAIRIBZLAABD-UHFFFAOYSA-N -1 0 182.194 2.188 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])C1CCCC1 71773310 166342370 /nfs/dbraw/zinc/34/23/70/166342370.db2.gz FBQSUMKPOXEXTN-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])c1cccs1 41168316 166343109 /nfs/dbraw/zinc/34/31/09/166343109.db2.gz QBXCXYLPNGWZKI-UHFFFAOYSA-N -1 0 170.233 2.110 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])c1ccsc1 42784381 166343202 /nfs/dbraw/zinc/34/32/02/166343202.db2.gz ZHQCSMCHLZTQNU-UHFFFAOYSA-N -1 0 170.233 2.110 50 0 AEAARM CC(C)(C(=O)[O-])c1cccc(F)c1 14000284 166343216 /nfs/dbraw/zinc/34/32/16/166343216.db2.gz SVKJEUSESWZLJH-UHFFFAOYSA-N -1 0 182.194 2.188 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])c1ccccc1 1651856 166343277 /nfs/dbraw/zinc/34/32/77/166343277.db2.gz YYEROYLAYAVZNW-UHFFFAOYSA-N -1 0 164.204 2.049 50 0 in-vitro AEAARM CC(C)(C(=O)[O-])c1ccccc1F 14000281 166343663 /nfs/dbraw/zinc/34/36/63/166343663.db2.gz DCCIKELFJWXVFL-UHFFFAOYSA-N -1 0 182.194 2.188 50 0 in-vitro AEAARM CC(C)(C)C(C)(C)C(=O)[O-] 1689851 166346907 /nfs/dbraw/zinc/34/69/07/166346907.db2.gz PIBUNTNSFAPZPC-UHFFFAOYSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC(C)(C)C1CC(C(=O)[O-])C1 1845021 166348379 /nfs/dbraw/zinc/34/83/79/166348379.db2.gz RWZPVFOKYIJACO-UHFFFAOYSA-N -1 0 156.225 2.143 50 0 in-vitro AEAARM CC(C)(C)CCCC(=O)[O-] 2508030 166350235 /nfs/dbraw/zinc/35/02/35/166350235.db2.gz VBHRLSQLJDHSCO-UHFFFAOYSA-N -1 0 144.214 2.287 50 0 in-vitro AEAARM CC(C)(C)OC1CC(CC(=O)[O-])C1 97053425 166374290 /nfs/dbraw/zinc/37/42/90/166374290.db2.gz KKAYYILOIWIYOE-UHFFFAOYSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM CC(C)(C)[C@H](C(=O)[O-])n1cccc1 5383743 166378601 /nfs/dbraw/zinc/37/86/01/166378601.db2.gz RALVPYYBKMOWSL-QMMMGPOBSA-N -1 0 181.235 2.160 50 0 AEAARM CC(C)(C)[P@](=O)([O-])c1ccccc1 197424 166381898 /nfs/dbraw/zinc/38/18/98/166381898.db2.gz AIUXUYWBAIPHHR-UHFFFAOYSA-N -1 0 198.202 2.381 50 0 AEAARM CC(C)(C)c1cc(N)c(C(=O)[O-])s1 2570446 166382896 /nfs/dbraw/zinc/38/28/96/166382896.db2.gz BJAABFBOAFWTKX-UHFFFAOYSA-N -1 0 199.275 2.326 50 0 AEAARM CC(C)(C)c1ccc(O)c(C(=O)[O-])c1 1684354 166382952 /nfs/dbraw/zinc/38/29/52/166382952.db2.gz XAICWTLLSRXZPB-UHFFFAOYSA-N -1 0 194.230 2.388 50 0 AEAARM CC(C)(C)c1cc(C(=O)[O-])ccn1 65180 166383041 /nfs/dbraw/zinc/38/30/41/166383041.db2.gz ZVXZKPSVWZIJNW-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 in-vitro AEAARM CC(C)(C)c1cc(C(=O)[O-])ccc1O 2566008 166383050 /nfs/dbraw/zinc/38/30/50/166383050.db2.gz PVFDJRIEGYDIEK-UHFFFAOYSA-N -1 0 194.230 2.388 50 0 AEAARM CC(C)(C)c1ccc(C(=O)[O-])c(N)c1 34334624 166383308 /nfs/dbraw/zinc/38/33/08/166383308.db2.gz XLIGRZYQIUYNDR-UHFFFAOYSA-N -1 0 193.246 2.265 50 0 in-vitro AEAARM CC(C)(C)c1ccc(C(=O)[O-])nc1 69476350 166383808 /nfs/dbraw/zinc/38/38/08/166383808.db2.gz BWSHOYXWNFLBBR-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 AEAARM CC(C)(C)c1cc(O)cc(C(=O)[O-])c1 14986119 166383868 /nfs/dbraw/zinc/38/38/68/166383868.db2.gz OKLRVPQXNHUNDN-UHFFFAOYSA-N -1 0 194.230 2.388 50 0 in-vitro AEAARM CC(C)(C)c1ccc(C(=O)[O-])cc1N 4773483 166384013 /nfs/dbraw/zinc/38/40/13/166384013.db2.gz QSLBIRSOUBACFK-UHFFFAOYSA-N -1 0 193.246 2.265 50 0 in-vitro AEAARM CC(C)(C)c1c[nH]cc1C(=O)[O-] 77262284 166384019 /nfs/dbraw/zinc/38/40/19/166384019.db2.gz SACKRGRJYNQXJF-UHFFFAOYSA-N -1 0 167.208 2.010 50 0 AEAARM CC(C)(C)c1ccc(N)c(C(=O)[O-])c1 2548691 166384022 /nfs/dbraw/zinc/38/40/22/166384022.db2.gz ULCQYHAVDRBIAG-UHFFFAOYSA-N -1 0 193.246 2.265 50 0 in-vitro AEAARM CC(C)(C)c1cc(C(=O)[O-])c[nH]1 261508847 166384594 /nfs/dbraw/zinc/38/45/94/166384594.db2.gz XOSJCFWMGDKZTM-UHFFFAOYSA-N -1 0 167.208 2.010 50 0 AEAARM CC(C)(C)c1c[nH]c(C(=O)[O-])c1 78404915 166384741 /nfs/dbraw/zinc/38/47/41/166384741.db2.gz AKGPGEHRTGSFBH-UHFFFAOYSA-N -1 0 167.208 2.010 50 0 AEAARM CC(C)(C)c1ccc(C(=O)[O-])[nH]1 77262274 166384761 /nfs/dbraw/zinc/38/47/61/166384761.db2.gz QQHDAVVIMVCGSZ-UHFFFAOYSA-N -1 0 167.208 2.010 50 0 AEAARM CC(C)(C)c1ccc(C(=O)[O-])o1 400141 166384783 /nfs/dbraw/zinc/38/47/83/166384783.db2.gz JWZMCIVGRRFEEX-UHFFFAOYSA-N -1 0 168.192 2.275 50 0 in-vitro AEAARM CC(C)(C)c1ccc(C(=O)[O-])c(O)c1 5950635 166384828 /nfs/dbraw/zinc/38/48/28/166384828.db2.gz DEZCCOKUEFEDGQ-UHFFFAOYSA-N -1 0 194.230 2.388 50 0 AEAARM CC(C)(C)c1ccc(C(=O)[O-])cn1 69476296 166384874 /nfs/dbraw/zinc/38/48/74/166384874.db2.gz CVGXKEVUQXTBGM-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 in-vitro AEAARM CC(C)(C)c1cncc(C(=O)[O-])c1 95829941 166385672 /nfs/dbraw/zinc/38/56/72/166385672.db2.gz LFFKLILKZSVRJV-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 AEAARM CC(C)(C)c1ccnc(C(=O)[O-])c1 14982342 166386088 /nfs/dbraw/zinc/38/60/88/166386088.db2.gz HDKBJZCKLMQKKD-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 in-vitro AEAARM CC(C)(C)c1csc(C(=O)[O-])n1 40435376 166386822 /nfs/dbraw/zinc/38/68/22/166386822.db2.gz CLYPCQOVDDPODX-UHFFFAOYSA-N -1 0 185.248 2.139 50 0 AEAARM CC(C)(C)c1nc(C(=O)[O-])cs1 20357783 166386843 /nfs/dbraw/zinc/38/68/43/166386843.db2.gz XHUAGBHLKPPECG-UHFFFAOYSA-N -1 0 185.248 2.139 50 0 in-vitro AEAARM CC(C)(C)c1cccc(C(=O)[O-])c1N 34216633 166387059 /nfs/dbraw/zinc/38/70/59/166387059.db2.gz YNNAVMCVYYHOJP-UHFFFAOYSA-N -1 0 193.246 2.265 50 0 in-vitro AEAARM CC(C)(C)c1cccc(C(=O)[O-])n1 72190637 166387106 /nfs/dbraw/zinc/38/71/06/166387106.db2.gz RQSBFPLFUAQEDT-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 AEAARM CC(C)(C)c1ccncc1C(=O)[O-] 107126785 166387214 /nfs/dbraw/zinc/38/72/14/166387214.db2.gz VABYYZGUSUSDGC-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 AEAARM CC(C)(C)c1nc(CC(=O)[O-])cs1 36895565 166387545 /nfs/dbraw/zinc/38/75/45/166387545.db2.gz AOJJREQRLZDBAA-UHFFFAOYSA-N -1 0 199.275 2.068 50 0 in-vitro AEAARM CC(C)(C)c1ncc(C(=O)[O-])s1 36930123 166388969 /nfs/dbraw/zinc/38/89/69/166388969.db2.gz CPLKXVKTZZPNKP-UHFFFAOYSA-N -1 0 185.248 2.139 50 0 in-vitro AEAARM CC(C)(C)c1ncsc1C(=O)[O-] 39370252 166388982 /nfs/dbraw/zinc/38/89/82/166388982.db2.gz LSFWCHUMJQJHSR-UHFFFAOYSA-N -1 0 185.248 2.139 50 0 in-vitro AEAARM CC(C)(C)c1ncccc1C(=O)[O-] 74305338 166389352 /nfs/dbraw/zinc/38/93/52/166389352.db2.gz NOGNUWMSRCWLEN-UHFFFAOYSA-N -1 0 179.219 2.077 50 0 AEAARM CC(C)(C)c1nc2cncc([O-])c2o1 66054434 166389658 /nfs/dbraw/zinc/38/96/58/166389658.db2.gz WHRWLBNMDGQNEZ-UHFFFAOYSA-N -1 0 192.218 2.226 50 0 in-vitro AEAARM CC(C)(CC(=O)[O-])c1ccc(N)cc1 26441417 166391818 /nfs/dbraw/zinc/39/18/18/166391818.db2.gz FAVPPLZVRVZYPY-UHFFFAOYSA-N -1 0 193.246 2.021 50 0 AEAARM CC(C)(CC(=O)[O-])C(F)(F)F 17414313 166391994 /nfs/dbraw/zinc/39/19/94/166391994.db2.gz RMYUXDFMYRGZNC-UHFFFAOYSA-N -1 0 170.130 2.050 50 0 AEAARM CC(C)(CC(=O)[O-])c1ccccc1 393261 166392090 /nfs/dbraw/zinc/39/20/90/166392090.db2.gz JTZZMXVIHNHASS-UHFFFAOYSA-N -1 0 178.231 2.439 50 0 in-vitro AEAARM CC(C)(CC1CCC1)C(=O)[O-] 86339336 166392636 /nfs/dbraw/zinc/39/26/36/166392636.db2.gz MWJVRKDEBVFQLK-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 AEAARM CC(C)(CC(F)(F)F)C(=O)[O-] 16158479 166392783 /nfs/dbraw/zinc/39/27/83/166392783.db2.gz GCPLLNZGWOPZLF-UHFFFAOYSA-N -1 0 170.130 2.050 50 0 in-vitro AEAARM CC(C)(Cc1ccc(F)cc1)C(=O)[O-] 41207265 166398737 /nfs/dbraw/zinc/39/87/37/166398737.db2.gz UOEYQQNZSXPUOA-UHFFFAOYSA-N -1 0 196.221 2.479 50 0 AEAARM CC(C)(Cc1cccc(F)c1)C(=O)[O-] 49804133 166399021 /nfs/dbraw/zinc/39/90/21/166399021.db2.gz TXNCWQHEDGNFOG-UHFFFAOYSA-N -1 0 196.221 2.479 50 0 AEAARM CC(C)(Cc1ccccc1F)C(=O)[O-] 41207262 166399289 /nfs/dbraw/zinc/39/92/89/166399289.db2.gz OVMMITMOTOQGOU-UHFFFAOYSA-N -1 0 196.221 2.479 50 0 AEAARM CC(C)(Cc1ccccc1)C(=O)[O-] 337873 166399431 /nfs/dbraw/zinc/39/94/31/166399431.db2.gz BQHWATVEWGHHHF-UHFFFAOYSA-N -1 0 178.231 2.340 50 0 in-vitro AEAARM CC(C)(OCc1ccccc1)C(=O)[O-] 41921616 166411183 /nfs/dbraw/zinc/41/11/83/166411183.db2.gz WYFBQEOUPVFUFS-UHFFFAOYSA-N -1 0 194.230 2.066 50 0 AEAARM CC(C)(Oc1cccc(F)c1)C(=O)[O-] 41947380 166411606 /nfs/dbraw/zinc/41/16/06/166411606.db2.gz WNHXSYGZWLWWFD-UHFFFAOYSA-N -1 0 198.193 2.068 50 0 AEAARM CC(C)C(=O)c1ccc([O-])c(F)c1 75854760 166428379 /nfs/dbraw/zinc/42/83/79/166428379.db2.gz QLQNRKFIYKTHPM-UHFFFAOYSA-N -1 0 182.194 2.370 50 0 AEAARM CC(C)CC(C)(C)C(=O)[O-] 33505661 166436738 /nfs/dbraw/zinc/43/67/38/166436738.db2.gz NHBUGGCJRMEOCC-UHFFFAOYSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC(C)C[C@@H](C(=O)[O-])C(C)C 40377879 166480287 /nfs/dbraw/zinc/48/02/87/166480287.db2.gz FVTYKVHAFJRVJE-MRVPVSSYSA-N -1 0 158.241 2.389 50 0 AEAARM CC(C)C[C@@H](C(=O)[O-])n1cccc1 12404603 166482020 /nfs/dbraw/zinc/48/20/20/166482020.db2.gz CCIUIWFXXDCCOJ-VIFPVBQESA-N -1 0 181.235 2.160 50 0 biogenic,in-vitro AEAARM CC(C)C[C@H](C(=O)[O-])n1cccc1 22210849 166490835 /nfs/dbraw/zinc/49/08/35/166490835.db2.gz CCIUIWFXXDCCOJ-SECBINFHSA-N -1 0 181.235 2.160 50 0 AEAARM CC(C)C[C@H](C)CC(=O)[O-] 2578823 166492392 /nfs/dbraw/zinc/49/23/92/166492392.db2.gz KTWWTCBUJPAASC-ZETCQYMHSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC(C)Oc1cccc(C(=O)[O-])c1 141647 166561505 /nfs/dbraw/zinc/56/15/05/166561505.db2.gz QPVBLLQBUNVSJT-UHFFFAOYSA-N -1 0 180.203 2.172 50 0 biogenic AEAARM CC(C)Oc1cccc(CC(=O)[O-])c1 20216332 166561829 /nfs/dbraw/zinc/56/18/29/166561829.db2.gz ZRQHMGUMVCESKV-UHFFFAOYSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM CC(C)[C@H](C/C=C/Cl)C(=O)[O-] 34604334 166602484 /nfs/dbraw/zinc/60/24/84/166602484.db2.gz NOPVMHYFCPFLOH-MZTFZBDOSA-N -1 0 176.643 2.486 50 0 AEAARM CC(C)[C@H](Nc1ccccc1)C(=O)[O-] 14827256 166609228 /nfs/dbraw/zinc/60/92/28/166609228.db2.gz MBRPCSKHPRLQQQ-JTQLQIEISA-N -1 0 193.246 2.208 50 0 AEAARM CC(C)[C@H](Oc1ccccc1)C(=O)[O-] 2555582 166612685 /nfs/dbraw/zinc/61/26/85/166612685.db2.gz SACSRILQPQYFIJ-JTQLQIEISA-N -1 0 194.230 2.175 50 0 in-vitro AEAARM CC(C)c1occc1C(=O)[O-] 36419759 166647962 /nfs/dbraw/zinc/64/79/62/166647962.db2.gz HIPLOIXCLUJDOD-UHFFFAOYSA-N -1 0 154.165 2.101 50 0 in-vitro AEAARM CC1(C)CCCC[C@H]1C(=O)[O-] 59381199 166671791 /nfs/dbraw/zinc/67/17/91/166671791.db2.gz JMJZUGIZIHRTFB-ZETCQYMHSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC1(C)CCCC[C@@H]1C(=O)[O-] 59381198 166672443 /nfs/dbraw/zinc/67/24/43/166672443.db2.gz JMJZUGIZIHRTFB-SSDOTTSWSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC1(C)COc2ccc(C(=O)[O-])cc21 88189947 166685757 /nfs/dbraw/zinc/68/57/57/166685757.db2.gz FZQMLJICQHDHIE-UHFFFAOYSA-N -1 0 192.214 2.055 50 0 in-vitro AEAARM CC1(C)Cc2ccc(C(=O)[O-])cc2O1 34382228 166691289 /nfs/dbraw/zinc/69/12/89/166691289.db2.gz BFJALYABVAFHRI-UHFFFAOYSA-N -1 0 192.214 2.098 50 0 in-vitro AEAARM CC1(CCC(=O)[O-])SCCS1 402342 166704204 /nfs/dbraw/zinc/70/42/04/166704204.db2.gz MCMHDCNNAZVZAV-UHFFFAOYSA-N -1 0 192.305 2.047 50 0 AEAARM CC1=C(C(=O)[O-])CCc2ccccc21 4416855 166714209 /nfs/dbraw/zinc/71/42/09/166714209.db2.gz BIWORKOXNUWVKT-UHFFFAOYSA-N -1 0 188.226 2.491 50 0 AEAARM CC1CCC(C(=O)CCC(=O)[O-])CC1 7488 166744521 /nfs/dbraw/zinc/74/45/21/166744521.db2.gz JOWMTYWOBJALGB-UHFFFAOYSA-N -1 0 198.262 2.247 50 0 AEAARM CC1CCC(C)(C(=O)[O-])CC1 39217122 166745222 /nfs/dbraw/zinc/74/52/22/166745222.db2.gz FHWQUVWJOVFLDJ-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 AEAARM CC1CCC(O[C@H](C)C(=O)[O-])CC1 35222173 166745771 /nfs/dbraw/zinc/74/57/71/166745771.db2.gz RTFAVBJHODKJDX-QJAFJHJLSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM CCC(CC)n1ncc(C(=O)[O-])c1C 42288538 166800189 /nfs/dbraw/zinc/80/01/89/166800189.db2.gz DCWBVUNRENAZLT-UHFFFAOYSA-N -1 0 196.250 2.251 50 0 AEAARM CCC/C(=C/C(=O)[O-])CC 1640010 166803574 /nfs/dbraw/zinc/80/35/74/166803574.db2.gz WRPMHFHMXOUTTI-VOTSOKGWSA-N -1 0 142.198 2.208 50 0 in-vitro AEAARM CCC1(CC(=O)[O-])CCC1 97436602 166805839 /nfs/dbraw/zinc/80/58/39/166805839.db2.gz FOYRXJTWZGVPFY-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 AEAARM CCCC(=O)c1ccc(C(=O)[O-])s1 199199 166834575 /nfs/dbraw/zinc/83/45/75/166834575.db2.gz JGGMTQFJCVUTKU-UHFFFAOYSA-N -1 0 198.243 2.429 50 0 AEAARM CCCC(C)(C)CC(=O)[O-] 2578821 166834766 /nfs/dbraw/zinc/83/47/66/166834766.db2.gz RXGNLXFTAIDOBZ-UHFFFAOYSA-N -1 0 144.214 2.287 50 0 in-vitro AEAARM CCCC/C=C/CC(=O)[O-] 2037383 166837228 /nfs/dbraw/zinc/83/72/28/166837228.db2.gz IWPOSDLLFZKGOW-AATRIKPKSA-N -1 0 142.198 2.208 50 0 in-vitro AEAARM CCCCC(=O)CCCCC(=O)[O-] 2378797 166843136 /nfs/dbraw/zinc/84/31/36/166843136.db2.gz HWBQEMISDOEBJH-UHFFFAOYSA-N -1 0 186.251 2.391 50 0 in-vitro AEAARM CCCCC(=O)CCCC(=O)[O-] 2378795 166843892 /nfs/dbraw/zinc/84/38/92/166843892.db2.gz IOLZRTYKQAFXFB-UHFFFAOYSA-N -1 0 172.224 2.001 50 0 AEAARM CCCCC/C=C/C(=O)[O-] 1693960 166845075 /nfs/dbraw/zinc/84/50/75/166845075.db2.gz CWMPPVPFLSZGCY-VOTSOKGWSA-N -1 0 142.198 2.208 50 0 endogenous,in-man AEAARM CCCCCCO[C@H](C)C(=O)[O-] 20506691 166854408 /nfs/dbraw/zinc/85/44/08/166854408.db2.gz DPHRJRNNUWUSSV-MRVPVSSYSA-N -1 0 174.240 2.056 50 0 AEAARM CCCCCCO[C@@H](C)C(=O)[O-] 20506690 166855423 /nfs/dbraw/zinc/85/54/23/166855423.db2.gz DPHRJRNNUWUSSV-QMMMGPOBSA-N -1 0 174.240 2.056 50 0 AEAARM CCCCC[C@H](O)CCCC(=O)[O-] 3788202 166876478 /nfs/dbraw/zinc/87/64/78/166876478.db2.gz LMHJFKYQYDSOQO-VIFPVBQESA-N -1 0 188.267 2.183 50 0 endogenous,in-man AEAARM CCCC[C@@H](CCC(C)=O)C(=O)[O-] 37631662 166917730 /nfs/dbraw/zinc/91/77/30/166917730.db2.gz GCSBEEPXHXHHEC-VIFPVBQESA-N -1 0 186.251 2.247 50 0 AEAARM CCCCc1nc(C)sc1C(=O)[O-] 62469842 166932464 /nfs/dbraw/zinc/93/24/64/166932464.db2.gz CPCZNRDNIDBNGA-UHFFFAOYSA-N -1 0 199.275 2.492 50 0 AEAARM CCCNc1ccc(C(=O)[O-])cc1 2584892 167005996 /nfs/dbraw/zinc/00/59/96/167005996.db2.gz BFPWLARXKLUGHY-UHFFFAOYSA-N -1 0 179.219 2.207 50 0 in-vitro AEAARM CCCNc1ccccc1C(=O)[O-] 5520619 167008639 /nfs/dbraw/zinc/00/86/39/167008639.db2.gz VVXHQGJZORQMOC-UHFFFAOYSA-N -1 0 179.219 2.207 50 0 in-vitro AEAARM CCCOc1ccc(C(=O)[O-])cc1 1747127 167018419 /nfs/dbraw/zinc/01/84/19/167018419.db2.gz GDFUWFOCYZZGQU-UHFFFAOYSA-N -1 0 180.203 2.174 50 0 in-vitro AEAARM CCCOc1ccc(C(=O)[O-])c(C)c1 71453431 167018856 /nfs/dbraw/zinc/01/88/56/167018856.db2.gz NFTBXFPUMDLRFA-UHFFFAOYSA-N -1 0 194.230 2.482 50 0 AEAARM CCCOc1ccc(CC(=O)[O-])cc1 4227515 167019204 /nfs/dbraw/zinc/01/92/04/167019204.db2.gz ULLCOWORODEDBK-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CCCOc1cccc(C(=O)[O-])c1 2109179 167019319 /nfs/dbraw/zinc/01/93/19/167019319.db2.gz ZMXUPQVAIFGMPS-UHFFFAOYSA-N -1 0 180.203 2.174 50 0 biogenic,in-vitro AEAARM CCCOc1cccc(CC(=O)[O-])c1 4227517 167019733 /nfs/dbraw/zinc/01/97/33/167019733.db2.gz BNRVFOGZGZLVQJ-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CCCOc1ccccc1C(=O)[O-] 2572613 167021073 /nfs/dbraw/zinc/02/10/73/167021073.db2.gz OXOWWPXTTOCKKU-UHFFFAOYSA-N -1 0 180.203 2.174 50 0 in-vitro AEAARM CCCP(=O)([O-])CCC 7996900 167022399 /nfs/dbraw/zinc/02/23/99/167022399.db2.gz WMDPJKZHARKRQI-UHFFFAOYSA-N -1 0 150.158 2.077 50 0 AEAARM CCCSc1ncccc1C(=O)[O-] 2169163 167026064 /nfs/dbraw/zinc/02/60/64/167026064.db2.gz CSMDLVRDBYKTAH-UHFFFAOYSA-N -1 0 197.259 2.282 50 0 in-vitro AEAARM CCC[C@@H](C(=O)[O-])C(C)C 5840896 167026334 /nfs/dbraw/zinc/02/63/34/167026334.db2.gz ODPKTGAWWHZBOY-SSDOTTSWSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CCC[C@@H](C)CCC(=O)[O-] 2578914 167029958 /nfs/dbraw/zinc/02/99/58/167029958.db2.gz LXHFVSWWDNNDPW-SSDOTTSWSA-N -1 0 144.214 2.287 50 0 AEAARM CCC[C@@H](CC)CC(=O)[O-] 2006814 167038464 /nfs/dbraw/zinc/03/84/64/167038464.db2.gz UWWDUVVCVCAPNU-SSDOTTSWSA-N -1 0 144.214 2.287 50 0 AEAARM CCC[C@@H]1CCC[C@@H]1C(=O)[O-] 75542824 167052253 /nfs/dbraw/zinc/05/22/53/167052253.db2.gz JUMCIIRECKFOCL-SFYZADRCSA-N -1 0 156.225 2.287 50 0 AEAARM CCC[C@@H]1CCC[C@H]1C(=O)[O-] 75542827 167052763 /nfs/dbraw/zinc/05/27/63/167052763.db2.gz JUMCIIRECKFOCL-HTQZYQBOSA-N -1 0 156.225 2.287 50 0 AEAARM CCC[C@@](C)(CC)C(=O)[O-] 5840020 167057289 /nfs/dbraw/zinc/05/72/89/167057289.db2.gz WUWPVNVBYOKSSZ-MRVPVSSYSA-N -1 0 144.214 2.287 50 0 in-vitro AEAARM CCC[C@H](C(=O)[O-])C(C)C 5837541 167062677 /nfs/dbraw/zinc/06/26/77/167062677.db2.gz ODPKTGAWWHZBOY-ZETCQYMHSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CCC[C@H](C)CCC(=O)[O-] 14983198 167063389 /nfs/dbraw/zinc/06/33/89/167063389.db2.gz LXHFVSWWDNNDPW-ZETCQYMHSA-N -1 0 144.214 2.287 50 0 AEAARM CCC[C@H](CC)CC(=O)[O-] 2006815 167076741 /nfs/dbraw/zinc/07/67/41/167076741.db2.gz UWWDUVVCVCAPNU-ZETCQYMHSA-N -1 0 144.214 2.287 50 0 AEAARM CCC[C@H]1CCC[C@H]1C(=O)[O-] 75542830 167087165 /nfs/dbraw/zinc/08/71/65/167087165.db2.gz JUMCIIRECKFOCL-JGVFFNPUSA-N -1 0 156.225 2.287 50 0 AEAARM CCC[C@H]1CCC[C@@H]1C(=O)[O-] 75542826 167088439 /nfs/dbraw/zinc/08/84/39/167088439.db2.gz JUMCIIRECKFOCL-YUMQZZPRSA-N -1 0 156.225 2.287 50 0 AEAARM CCC[C@](C)(CC)C(=O)[O-] 1555539 167094501 /nfs/dbraw/zinc/09/45/01/167094501.db2.gz WUWPVNVBYOKSSZ-QMMMGPOBSA-N -1 0 144.214 2.287 50 0 in-vitro AEAARM CCCc1cc(C(=O)[O-])ccc1O 45930440 167098695 /nfs/dbraw/zinc/09/86/95/167098695.db2.gz BXMIALYGTOMKCD-UHFFFAOYSA-N -1 0 180.203 2.043 50 0 AEAARM CCCc1cc(C(=O)[O-])ccc1F 36404505 167099353 /nfs/dbraw/zinc/09/93/53/167099353.db2.gz CWGCZLDQVNFBMO-UHFFFAOYSA-N -1 0 182.194 2.476 50 0 AEAARM CCCc1cc(C(=O)[O-])cc(Cl)n1 40175389 167100400 /nfs/dbraw/zinc/10/04/00/167100400.db2.gz ADZGFLWGSFWWDY-UHFFFAOYSA-N -1 0 199.637 2.386 50 0 AEAARM CCCc1cc(C(=O)[O-])cs1 2559445 167100629 /nfs/dbraw/zinc/10/06/29/167100629.db2.gz GWLJQYJHQHGTJW-UHFFFAOYSA-N -1 0 170.233 2.399 50 0 in-vitro AEAARM CCCc1ccc(OCC(=O)[O-])cc1 80437 167103082 /nfs/dbraw/zinc/10/30/82/167103082.db2.gz LSYVSKGBAOTYNT-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CCCc1ccc(CC(=O)[O-])cc1 225414 167103320 /nfs/dbraw/zinc/10/33/20/167103320.db2.gz CNMLOXDIFVZRNO-UHFFFAOYSA-N -1 0 178.231 2.266 50 0 in-vitro AEAARM CCCc1ccc(C(=O)[O-])s1 2538531 167103436 /nfs/dbraw/zinc/10/34/36/167103436.db2.gz GIKRNWSWBGWABK-UHFFFAOYSA-N -1 0 170.233 2.399 50 0 in-vitro AEAARM CCCc1ccc(C(=O)[O-])cc1 157748 167104040 /nfs/dbraw/zinc/10/40/40/167104040.db2.gz ATZHGRNFEFVDDJ-UHFFFAOYSA-N -1 0 164.204 2.337 50 0 in-vitro AEAARM CCCc1ccccc1OCC(=O)[O-] 4110379 167105480 /nfs/dbraw/zinc/10/54/80/167105480.db2.gz LEPZEZYSGGBRBE-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 AEAARM CCCc1ccc([S@](=O)[O-])cc1 34099460 167107308 /nfs/dbraw/zinc/10/73/08/167107308.db2.gz WRWVQWWFPLNSLS-UHFFFAOYSA-N -1 0 184.260 2.220 50 0 AEAARM CCCc1nc(C)c(C(=O)[O-])s1 32627571 167109564 /nfs/dbraw/zinc/10/95/64/167109564.db2.gz ADYWYTDCZAVNRX-UHFFFAOYSA-N -1 0 185.248 2.102 50 0 AEAARM CCCc1nc(C)sc1C(=O)[O-] 34336854 167110507 /nfs/dbraw/zinc/11/05/07/167110507.db2.gz JQGAMXWLIJEQOK-UHFFFAOYSA-N -1 0 185.248 2.102 50 0 AEAARM CCCc1oc(C(=O)[O-])cc1COC 4694490 167114466 /nfs/dbraw/zinc/11/44/66/167114466.db2.gz DIOOMZQVPNRKGW-UHFFFAOYSA-N -1 0 198.218 2.077 50 0 AEAARM CCCc1sc(C)nc1C(=O)[O-] 95095455 167116317 /nfs/dbraw/zinc/11/63/17/167116317.db2.gz FQLSSDHQSSYJBO-UHFFFAOYSA-N -1 0 185.248 2.102 50 0 AEAARM CCN(CC)c1ccc(C(=O)[O-])cc1 53943723 167171938 /nfs/dbraw/zinc/17/19/38/167171938.db2.gz LNYTUARMNSFFBE-UHFFFAOYSA-N -1 0 193.246 2.231 50 0 AEAARM CCCc1ccccc1C(=O)[O-] 34252971 167106536 /nfs/dbraw/zinc/10/65/36/167106536.db2.gz GADSJKKDLMALGL-UHFFFAOYSA-N -1 0 164.204 2.337 50 0 AEAARM CCNc1cc(Cl)ccc1C(=O)[O-] 62787298 167306120 /nfs/dbraw/zinc/30/61/20/167306120.db2.gz VYPGPUCXQSDVFK-UHFFFAOYSA-N -1 0 199.637 2.470 50 0 AEAARM CCNc1ccc(Cl)cc1C(=O)[O-] 33494551 167309217 /nfs/dbraw/zinc/30/92/17/167309217.db2.gz DSSAJVLTBRCVQP-UHFFFAOYSA-N -1 0 199.637 2.470 50 0 in-vitro AEAARM CCOC(=S)[N-]c1ccccc1 11525648 167377243 /nfs/dbraw/zinc/37/72/43/167377243.db2.gz WXNKKAIEQXMTBZ-UHFFFAOYSA-N -1 0 181.260 2.420 50 0 in-vitro AEAARM CCOC1(C(=O)[O-])CCCCCC1 41923266 167380843 /nfs/dbraw/zinc/38/08/43/167380843.db2.gz FCMCUQITJZBIDV-UHFFFAOYSA-N -1 0 186.251 2.201 50 0 AEAARM CCOCCC1(C(=O)[O-])CCCC1 54632542 167386604 /nfs/dbraw/zinc/38/66/04/167386604.db2.gz CIYRHNCLDWOXIA-UHFFFAOYSA-N -1 0 186.251 2.058 50 0 in-vitro AEAARM CCOc1cc(C)cc(C(=O)[O-])c1 1720479 167411959 /nfs/dbraw/zinc/41/19/59/167411959.db2.gz IGMIFUNQHWJLEB-UHFFFAOYSA-N -1 0 180.203 2.092 50 0 in-vitro AEAARM CCOc1cccc(/C=C/C(=O)[O-])c1 156658 167423355 /nfs/dbraw/zinc/42/33/55/167423355.db2.gz DOEYODSOYOGJQH-VOTSOKGWSA-N -1 0 192.214 2.183 50 0 biogenic AEAARM CC[C@@H](C(=O)[O-])c1ccccc1 281856 167448357 /nfs/dbraw/zinc/44/83/57/167448357.db2.gz OFJWFSNDPCAWDK-SECBINFHSA-N -1 0 164.204 2.265 50 0 endogenous,in-man AEAARM CC[C@@H](C)C(C)(C)C(=O)[O-] 71773244 167451444 /nfs/dbraw/zinc/45/14/44/167451444.db2.gz JAUKQUVPYOBDNP-ZCFIWIBFSA-N -1 0 144.214 2.143 50 0 AEAARM CC[C@@H](Cc1cccc(O)c1)C(=O)[O-] 2871097 167516752 /nfs/dbraw/zinc/51/67/52/167516752.db2.gz APDIHWXZDGCAGL-VIFPVBQESA-N -1 0 194.230 2.046 50 0 in-vitro AEAARM CC[C@@H](Oc1ccccc1C)C(=O)[O-] 556200 167541353 /nfs/dbraw/zinc/54/13/53/167541353.db2.gz IHCFDXGPIABNTN-SECBINFHSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CC[C@@H](Oc1cccc(C)c1)C(=O)[O-] 2526145 167544143 /nfs/dbraw/zinc/54/41/43/167544143.db2.gz IGGVSFFAZIAGTA-SNVBAGLBSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CC[C@@H]1CCCC[C@@H]1C(=O)[O-] 34214018 167545035 /nfs/dbraw/zinc/54/50/35/167545035.db2.gz BYSURPXRUHUJMH-SFYZADRCSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@@H]1CCCC[C@H]1C(=O)[O-] 34214020 167550157 /nfs/dbraw/zinc/55/01/57/167550157.db2.gz BYSURPXRUHUJMH-HTQZYQBOSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@H]1CC[C@H](C(=O)[O-])CC1 100011608 167555126 /nfs/dbraw/zinc/55/51/26/167555126.db2.gz UNROFSAOTBVBBT-OCAPTIKFSA-N -1 0 156.225 2.287 50 0 AEAARM CC[C@H](C(=O)[O-])c1ccc(OC)cc1 2011467 167591592 /nfs/dbraw/zinc/59/15/92/167591592.db2.gz SHXBXUJGKPPUOS-JTQLQIEISA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM CC[C@H](C)[C@@H](C(=O)[O-])n1cccc1 12404605 167623199 /nfs/dbraw/zinc/62/31/99/167623199.db2.gz PKQHKIWRQMZUHQ-IUCAKERBSA-N -1 0 181.235 2.160 50 0 in-vitro AEAARM CC[C@H](C)n1nc(C)c(C(=O)[O-])c1C 40930692 167635830 /nfs/dbraw/zinc/63/58/30/167635830.db2.gz QVAIRZAEYQLBRJ-LURJTMIESA-N -1 0 196.250 2.169 50 0 AEAARM CC[C@H](CC(=O)[O-])C(C)C 15205233 167638549 /nfs/dbraw/zinc/63/85/49/167638549.db2.gz JOTRMYCCALXLNJ-SSDOTTSWSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC[C@H](CC(C)C)C(=O)[O-] 5925554 167640595 /nfs/dbraw/zinc/64/05/95/167640595.db2.gz XTCNGAJYWUIFFB-SSDOTTSWSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC[C@H](Cc1ccccc1)C(=O)[O-] 5651482 167648575 /nfs/dbraw/zinc/64/85/75/167648575.db2.gz CYVVFWBKWGJMNQ-SNVBAGLBSA-N -1 0 178.231 2.340 50 0 in-vitro AEAARM CC[C@H](Oc1ccc(F)cc1)C(=O)[O-] 4520669 167672453 /nfs/dbraw/zinc/67/24/53/167672453.db2.gz IDVASMZXSNTIEL-VIFPVBQESA-N -1 0 198.193 2.068 50 0 in-vitro AEAARM CC[C@H](Oc1cccc(C)c1)C(=O)[O-] 6048935 167672874 /nfs/dbraw/zinc/67/28/74/167672874.db2.gz IGGVSFFAZIAGTA-JTQLQIEISA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CC[C@H](OC1CCCCC1)C(=O)[O-] 37373690 167672877 /nfs/dbraw/zinc/67/28/77/167672877.db2.gz GTJWOEVIXCZUAQ-VIFPVBQESA-N -1 0 186.251 2.199 50 0 in-vitro AEAARM CC[C@H]1CC[C@@H](C(=O)[O-])CC1 142377168 167687916 /nfs/dbraw/zinc/68/79/16/167687916.db2.gz UNROFSAOTBVBBT-ZKCHVHJHSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@](C)(C(=O)[O-])c1ccccc1 409733 167704039 /nfs/dbraw/zinc/70/40/39/167704039.db2.gz IDZLDUPVMGWZLD-NSHDSACASA-N -1 0 178.231 2.439 50 0 in-vitro AEAARM CCc1ccc(/C=C/C(=O)[O-])s1 286539 167731671 /nfs/dbraw/zinc/73/16/71/167731671.db2.gz YRJXWPXBXAICEY-AATRIKPKSA-N -1 0 182.244 2.408 50 0 AEAARM CCc1ccc(C(=O)[O-])s1 334224 167732422 /nfs/dbraw/zinc/73/24/22/167732422.db2.gz ZVBNGIDVTPTFCL-UHFFFAOYSA-N -1 0 156.206 2.009 50 0 in-vitro AEAARM CCc1ccc(/C=C/C(=O)[O-])cc1 1396163 167732452 /nfs/dbraw/zinc/73/24/52/167732452.db2.gz GOIIVCHICYNWSG-BQYQJAHWSA-N -1 0 176.215 2.347 50 0 in-vitro AEAARM CCc1ccc([C@@H](C)C(=O)[O-])cc1 19726353 167741086 /nfs/dbraw/zinc/74/10/86/167741086.db2.gz VGMCZELQCNPMQV-MRVPVSSYSA-N -1 0 178.231 2.437 50 0 in-vitro AEAARM CCc1ccc([C@H](C)C(=O)[O-])cc1 19726354 167742172 /nfs/dbraw/zinc/74/21/72/167742172.db2.gz VGMCZELQCNPMQV-QMMMGPOBSA-N -1 0 178.231 2.437 50 0 in-vitro AEAARM CCc1ccc2[nH]c(C(=O)[O-])cc2c1 394688 167745248 /nfs/dbraw/zinc/74/52/48/167745248.db2.gz SJOATWVSOUYAPP-UHFFFAOYSA-N -1 0 189.214 2.429 50 0 in-vitro AEAARM CCc1cccc(C)c1C(=O)[O-] 39320583 167746687 /nfs/dbraw/zinc/74/66/87/167746687.db2.gz GGDNRIZDWFLMSI-UHFFFAOYSA-N -1 0 164.204 2.256 50 0 AEAARM CCc1ccccc1OCCC(=O)[O-] 11954222 167753479 /nfs/dbraw/zinc/75/34/79/167753479.db2.gz SLMQDZRUTHSLNN-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CCc1ccsc1C(=O)[O-] 6666990 167756429 /nfs/dbraw/zinc/75/64/29/167756429.db2.gz BSMFSESXBONEOI-UHFFFAOYSA-N -1 0 156.206 2.009 50 0 in-vitro AEAARM CC[C@@H](CC(=O)[O-])C1CCC1 82845487 167503721 /nfs/dbraw/zinc/50/37/21/167503721.db2.gz RQFVEAQCFLMFFJ-ZETCQYMHSA-N -1 0 156.225 2.287 50 0 AEAARM CC[C@@H](CC(=O)[O-])C(C)C 2578879 167503824 /nfs/dbraw/zinc/50/38/24/167503824.db2.gz JOTRMYCCALXLNJ-ZETCQYMHSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CNc1c(Cl)cccc1C(=O)[O-] 39288150 168062781 /nfs/dbraw/zinc/06/27/81/168062781.db2.gz WGNLQMMDIUZBHI-UHFFFAOYSA-N -1 0 185.610 2.080 50 0 in-vitro AEAARM CNc1cc(Cl)ccc1C(=O)[O-] 39243637 168064669 /nfs/dbraw/zinc/06/46/69/168064669.db2.gz AIKBBXVMNYCRDO-UHFFFAOYSA-N -1 0 185.610 2.080 50 0 in-vitro AEAARM CNc1cccc(Cl)c1C(=O)[O-] 54527150 168067442 /nfs/dbraw/zinc/06/74/42/168067442.db2.gz GTDOXYQDGNOMOM-UHFFFAOYSA-N -1 0 185.610 2.080 50 0 in-vitro AEAARM COC(C)(C)CCC[C@H](C)C(=O)[O-] 2835898 168138648 /nfs/dbraw/zinc/13/86/48/168138648.db2.gz DGMCFAZBBFTYKK-QMMMGPOBSA-N -1 0 188.267 2.302 50 0 AEAARM COC(C)(C)CCC[C@@H](C)C(=O)[O-] 2566589 168138865 /nfs/dbraw/zinc/13/88/65/168138865.db2.gz DGMCFAZBBFTYKK-MRVPVSSYSA-N -1 0 188.267 2.302 50 0 AEAARM COC(C)(C)c1ccc(C(=O)[O-])cc1 88189991 168141298 /nfs/dbraw/zinc/14/12/98/168141298.db2.gz RVMRYQGFJASPGA-UHFFFAOYSA-N -1 0 194.230 2.266 50 0 in-vitro AEAARM COC12CCCC(C(=O)[O-])(CCC1)C2 40488 168144107 /nfs/dbraw/zinc/14/41/07/168144107.db2.gz CPCKDNJQAPRDCO-UHFFFAOYSA-N -1 0 198.262 2.201 50 0 AEAARM COCCOc1ccc([S-])cc1 77271059 168171112 /nfs/dbraw/zinc/17/11/12/168171112.db2.gz JFEPIPILNMOARY-UHFFFAOYSA-N -1 0 184.260 2.001 50 0 in-vitro AEAARM COc1c(C)cc(C(=O)[O-])cc1C 165598 168222804 /nfs/dbraw/zinc/22/28/04/168222804.db2.gz WXVQURJGDUNJCS-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 biogenic,in-vitro AEAARM COc1c(C(=O)[O-])csc1Cl 160871 168223391 /nfs/dbraw/zinc/22/33/91/168223391.db2.gz CEOFOUVVEMMYDW-UHFFFAOYSA-N -1 0 192.623 2.108 50 0 in-vitro AEAARM COc1c(Cl)cccc1C(=O)[O-] 33946165 168225128 /nfs/dbraw/zinc/22/51/28/168225128.db2.gz NKVUYEGKHRDEBB-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1c(Cl)csc1C(=O)[O-] 84227789 168225445 /nfs/dbraw/zinc/22/54/45/168225445.db2.gz QKQILOFGDVQQJE-UHFFFAOYSA-N -1 0 192.623 2.108 50 0 AEAARM COc1cc(C)c(C)cc1C(=O)[O-] 36200984 168228294 /nfs/dbraw/zinc/22/82/94/168228294.db2.gz HATRJAVAPAPTBH-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 AEAARM COc1cc(C)c(C(=O)[O-])c(C)c1 330110 168228305 /nfs/dbraw/zinc/22/83/05/168228305.db2.gz GFWRERVOFRPXKB-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 in-vitro AEAARM COc1cc(C(=O)[O-])cc2occc12 45921120 168228394 /nfs/dbraw/zinc/22/83/94/168228394.db2.gz RBOYKBFMOKKKCD-UHFFFAOYSA-N -1 0 192.170 2.140 50 0 AEAARM COc1cc(C(=O)[O-])ccc1Cl 2562254 168228476 /nfs/dbraw/zinc/22/84/76/168228476.db2.gz OXUUNDMDOOXPKY-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1cc(C(C)=O)ccc1[S-] 6857184 168228625 /nfs/dbraw/zinc/22/86/25/168228625.db2.gz JSWOOQQBQYKDEW-UHFFFAOYSA-N -1 0 182.244 2.187 50 0 AEAARM COc1cc(C(=O)[O-])sc1Cl 96194343 168228936 /nfs/dbraw/zinc/22/89/36/168228936.db2.gz OMJUJKAGBXJCKY-UHFFFAOYSA-N -1 0 192.623 2.108 50 0 AEAARM COc1cc(C)c(C(=O)[O-])cc1C 3847154 168229480 /nfs/dbraw/zinc/22/94/80/168229480.db2.gz WXUIXMXEFZKIBM-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 in-vitro AEAARM COc1cc(C)cc(C)c1C(=O)[O-] 3847161 168230981 /nfs/dbraw/zinc/23/09/81/168230981.db2.gz PAPFFSFFZKEPTP-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 AEAARM COc1cc(CCC(=O)[O-])ccc1C 3073186 168232326 /nfs/dbraw/zinc/23/23/26/168232326.db2.gz ZXEHNTZXCROZOP-UHFFFAOYSA-N -1 0 194.230 2.021 50 0 in-vitro AEAARM COc1cc(Cl)cc(C(=O)[O-])c1 12956692 168233526 /nfs/dbraw/zinc/23/35/26/168233526.db2.gz RRVHCVOVXPMKGF-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1cc(Cl)ccc1C(=O)[O-] 155946 168234427 /nfs/dbraw/zinc/23/44/27/168234427.db2.gz UFEYMXHWIHFRBX-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1cc(SC)ccc1C(=O)[O-] 2166978 168238670 /nfs/dbraw/zinc/23/86/70/168238670.db2.gz UOPCPHJGGRTYNC-UHFFFAOYSA-N -1 0 198.243 2.115 50 0 AEAARM COc1ccc(/C=C/C(=O)[O-])c(C)c1 2385074 168241848 /nfs/dbraw/zinc/24/18/48/168241848.db2.gz HVNASBISFFIKCQ-GQCTYLIASA-N -1 0 192.214 2.101 50 0 AEAARM COc1ccc(/C=C/C(=O)[O-])cc1C 2504943 168241979 /nfs/dbraw/zinc/24/19/79/168241979.db2.gz KBEPQVCZYNPZHN-GQCTYLIASA-N -1 0 192.214 2.101 50 0 in-vitro AEAARM COc1ccc(/C=C(/C)C(=O)[O-])cc1 1681225 168242461 /nfs/dbraw/zinc/24/24/61/168242461.db2.gz SVHHFLSABYBJTE-FPLPWBNLSA-N -1 0 192.214 2.183 50 0 AEAARM COc1ccc(/C(C)=C/C(=O)[O-])cc1 5046521 168242728 /nfs/dbraw/zinc/24/27/28/168242728.db2.gz FUINODAYLGQWJL-BQYQJAHWSA-N -1 0 192.214 2.183 50 0 in-vitro AEAARM COc1ccc(/C=C/CC(=O)[O-])cc1 34349511 168243011 /nfs/dbraw/zinc/24/30/11/168243011.db2.gz JDDLNCZCJYNBOJ-NSCUHMNNSA-N -1 0 192.214 2.183 50 0 AEAARM COc1ccc(/C=C(\C)C(=O)[O-])cc1 12417131 168243557 /nfs/dbraw/zinc/24/35/57/168243557.db2.gz SVHHFLSABYBJTE-BQYQJAHWSA-N -1 0 192.214 2.183 50 0 biogenic,in-vitro AEAARM COc1ccc(C(=O)[O-])c(C)c1C 32138419 168245390 /nfs/dbraw/zinc/24/53/90/168245390.db2.gz IPCTTXWQWCZEOE-UHFFFAOYSA-N -1 0 180.203 2.010 50 0 AEAARM COc1ccc(C)cc1/C=C/C(=O)[O-] 4207119 168245420 /nfs/dbraw/zinc/24/54/20/168245420.db2.gz JYHRDALEIAZLHY-GQCTYLIASA-N -1 0 192.214 2.101 50 0 in-vitro AEAARM COc1ccc(C(C)(C)C(=O)[O-])cc1 1760589 168245574 /nfs/dbraw/zinc/24/55/74/168245574.db2.gz IQJSVQFIOUFWMU-UHFFFAOYSA-N -1 0 194.230 2.057 50 0 in-vitro AEAARM COc1ccc(C(=O)[O-])cc1C1CC1 52886451 168245794 /nfs/dbraw/zinc/24/57/94/168245794.db2.gz PKKIXISBOJSXAA-UHFFFAOYSA-N -1 0 192.214 2.271 50 0 in-vitro AEAARM COc1ccc(C(=O)[O-])cc1SC 95704947 168245838 /nfs/dbraw/zinc/24/58/38/168245838.db2.gz IKLIRIKNLSNYOF-UHFFFAOYSA-N -1 0 198.243 2.115 50 0 AEAARM COc1ccc(C(=O)[O-])c(Cl)c1 15442557 168246432 /nfs/dbraw/zinc/24/64/32/168246432.db2.gz IBANGHTVBPZCHF-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 AEAARM COc1ccc(C(=O)[O-])cc1Cl 2146858 168246465 /nfs/dbraw/zinc/24/64/65/168246465.db2.gz IBCQUQXCTOPJOD-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1ccc(C)cc1[C@@H](C)C(=O)[O-] 19726367 168247144 /nfs/dbraw/zinc/24/71/44/168247144.db2.gz WGFKUQSJXUEQSQ-MRVPVSSYSA-N -1 0 194.230 2.192 50 0 AEAARM COc1ccc(C)cc1CCC(=O)[O-] 1207250 168247334 /nfs/dbraw/zinc/24/73/34/168247334.db2.gz KLVRTUOZJWPLSU-UHFFFAOYSA-N -1 0 194.230 2.021 50 0 AEAARM COc1ccc(C)cc1[C@H](C)C(=O)[O-] 19726368 168247704 /nfs/dbraw/zinc/24/77/04/168247704.db2.gz WGFKUQSJXUEQSQ-QMMMGPOBSA-N -1 0 194.230 2.192 50 0 AEAARM COc1ccc(C)cc1[S-] 33369427 168248004 /nfs/dbraw/zinc/24/80/04/168248004.db2.gz UIAYSOIPQBEGQP-UHFFFAOYSA-N -1 0 154.234 2.292 50 0 AEAARM COc1ccc(CCCC(=O)[O-])cc1 73725 168249080 /nfs/dbraw/zinc/24/90/80/168249080.db2.gz LZHMNCJMXQKSBY-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 biogenic,in-vitro AEAARM COc1ccc(CCC(=O)[O-])c(C)c1 5379159 168249709 /nfs/dbraw/zinc/24/97/09/168249709.db2.gz HXVXYOSXSAOTAU-UHFFFAOYSA-N -1 0 194.230 2.021 50 0 AEAARM COc1ccc(CCC(=O)[O-])cc1C 402356 168249960 /nfs/dbraw/zinc/24/99/60/168249960.db2.gz ZATPJYSLVGVGGY-UHFFFAOYSA-N -1 0 194.230 2.021 50 0 in-vitro AEAARM COc1ccc(Cl)cc1C(=O)[O-] 164654 168252049 /nfs/dbraw/zinc/25/20/49/168252049.db2.gz HULDRQRKKXRXBI-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1ccc(Cl)c(C(=O)[O-])c1 1693306 168252107 /nfs/dbraw/zinc/25/21/07/168252107.db2.gz AQHFCRYZABKUEV-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1ccc(F)c([O-])c1Cl 38529649 168252160 /nfs/dbraw/zinc/25/21/60/168252160.db2.gz YJSDVAWUSTVUQS-UHFFFAOYSA-N -1 0 176.574 2.193 50 0 in-vitro AEAARM COc1ccc(Cl)c([O-])c1F 38529656 168252350 /nfs/dbraw/zinc/25/23/50/168252350.db2.gz YZBJWCVCQBLADF-UHFFFAOYSA-N -1 0 176.574 2.193 50 0 in-vitro AEAARM COc1ccc([C@@H](C)C(=O)[O-])cc1F 34613726 168256141 /nfs/dbraw/zinc/25/61/41/168256141.db2.gz BJDWIZPCJBXMSE-ZCFIWIBFSA-N -1 0 198.193 2.022 50 0 AEAARM COc1ccc([C@@H](C)CC(=O)[O-])cc1 5671439 168256304 /nfs/dbraw/zinc/25/63/04/168256304.db2.gz GTUSGMFEBAENPL-QMMMGPOBSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM COc1ccc([S-])cc1C 35530488 168256806 /nfs/dbraw/zinc/25/68/06/168256806.db2.gz XVITXHRHLDUBTA-UHFFFAOYSA-N -1 0 154.234 2.292 50 0 AEAARM COc1ccc([S-])cc1F 4255946 168256926 /nfs/dbraw/zinc/25/69/26/168256926.db2.gz DBEUVLFLTXYXJF-UHFFFAOYSA-N -1 0 158.197 2.123 50 0 AEAARM COc1ccc([C@@H](C)C(=O)[O-])c(C)c1 75068116 168256967 /nfs/dbraw/zinc/25/69/67/168256967.db2.gz YNVCJLGYBLXOSK-MRVPVSSYSA-N -1 0 194.230 2.192 50 0 in-vitro AEAARM COc1ccc([C@H](C)C(=O)[O-])cc1F 34613723 168259043 /nfs/dbraw/zinc/25/90/43/168259043.db2.gz BJDWIZPCJBXMSE-LURJTMIESA-N -1 0 198.193 2.022 50 0 AEAARM COc1ccc([C@H](C)CC(=O)[O-])cc1 5674324 168259702 /nfs/dbraw/zinc/25/97/02/168259702.db2.gz GTUSGMFEBAENPL-MRVPVSSYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM COc1ccc([C@H](C)C(=O)[O-])c(C)c1 75068117 168259833 /nfs/dbraw/zinc/25/98/33/168259833.db2.gz YNVCJLGYBLXOSK-QMMMGPOBSA-N -1 0 194.230 2.192 50 0 in-vitro AEAARM COc1ccc2occ(C(=O)[O-])c2c1 11666535 168266185 /nfs/dbraw/zinc/26/61/85/168266185.db2.gz YQUJKKPVLBKITF-UHFFFAOYSA-N -1 0 192.170 2.140 50 0 in-vitro AEAARM COc1ccc2oc(=S)[n-]c2c1 2505851 168267108 /nfs/dbraw/zinc/26/71/08/168267108.db2.gz QGTUVLRFJOUWBN-UHFFFAOYSA-N -1 0 181.216 2.499 50 0 in-vitro AEAARM COc1cccc(CCCC(=O)[O-])c1 1729244 168267299 /nfs/dbraw/zinc/26/72/99/168267299.db2.gz XVNAQBXAGBAWEE-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 AEAARM COc1cccc(/C(C)=C/C(=O)[O-])c1 20259881 168267418 /nfs/dbraw/zinc/26/74/18/168267418.db2.gz GTVHLYBUAHVRRK-SOFGYWHQSA-N -1 0 192.214 2.183 50 0 in-vitro AEAARM COc1cccc(C(=O)[O-])c1Cl 4542804 168268143 /nfs/dbraw/zinc/26/81/43/168268143.db2.gz VIUDWLLKFANPLX-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1cccc(/C=C(\C)C(=O)[O-])c1 5220666 168268371 /nfs/dbraw/zinc/26/83/71/168268371.db2.gz ZXUMPPLEYXOOIV-SOFGYWHQSA-N -1 0 192.214 2.183 50 0 AEAARM COc1cccc(C(C)(C)C(=O)[O-])c1 20357707 168268471 /nfs/dbraw/zinc/26/84/71/168268471.db2.gz AJBGTOYTKPVUPX-UHFFFAOYSA-N -1 0 194.230 2.057 50 0 AEAARM COc1cccc(/C=C/CC(=O)[O-])c1 34115973 168268516 /nfs/dbraw/zinc/26/85/16/168268516.db2.gz WTUXJQWVDLHLHO-HWKANZROSA-N -1 0 192.214 2.183 50 0 AEAARM COc1cccc(F)c1[S-] 40571940 168268953 /nfs/dbraw/zinc/26/89/53/168268953.db2.gz YBPHHFGWYCYAAB-UHFFFAOYSA-N -1 0 158.197 2.123 50 0 AEAARM COc1cccc(Cl)c1C(=O)[O-] 2581982 168270021 /nfs/dbraw/zinc/27/00/21/168270021.db2.gz JUOHBAJZQDTICO-UHFFFAOYSA-N -1 0 186.594 2.047 50 0 in-vitro AEAARM COc1cccc([C@@H](C)CC(=O)[O-])c1 1663871 168271166 /nfs/dbraw/zinc/27/11/66/168271166.db2.gz XDMVUTYPFLYVOH-QMMMGPOBSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM COc1cccc2c(C(=O)[O-])coc12 39311087 168272300 /nfs/dbraw/zinc/27/23/00/168272300.db2.gz LBIXZQALKDMTIT-UHFFFAOYSA-N -1 0 192.170 2.140 50 0 in-vitro AEAARM COc1cccc([C@H](C)CC(=O)[O-])c1 2048520 168272852 /nfs/dbraw/zinc/27/28/52/168272852.db2.gz XDMVUTYPFLYVOH-MRVPVSSYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM COc1cccc2oc(=S)[n-]c12 90554931 168275805 /nfs/dbraw/zinc/27/58/05/168275805.db2.gz KNQYHNDFKVAMEI-UHFFFAOYSA-N -1 0 181.216 2.499 50 0 in-vitro AEAARM COc1ccccc1/C(C)=C/C(=O)[O-] 20259916 168276888 /nfs/dbraw/zinc/27/68/88/168276888.db2.gz UWTDXUCLTQHOJU-BQYQJAHWSA-N -1 0 192.214 2.183 50 0 in-vitro AEAARM COc1ccccc1/C=C(/C)C(=O)[O-] 1600597 168276945 /nfs/dbraw/zinc/27/69/45/168276945.db2.gz JKCOQORKEFKVAF-FPLPWBNLSA-N -1 0 192.214 2.183 50 0 AEAARM COc1ccccc1/C=C(\C)C(=O)[O-] 12410316 168276983 /nfs/dbraw/zinc/27/69/83/168276983.db2.gz JKCOQORKEFKVAF-BQYQJAHWSA-N -1 0 192.214 2.183 50 0 in-vitro AEAARM COc1ccccc1/C=C/CC(=O)[O-] 34115974 168277133 /nfs/dbraw/zinc/27/71/33/168277133.db2.gz VSIWHKCWVQBSOV-GQCTYLIASA-N -1 0 192.214 2.183 50 0 AEAARM COc1ccccc1[C@H](C)CC(=O)[O-] 20259991 168277865 /nfs/dbraw/zinc/27/78/65/168277865.db2.gz UKDWWUNLNDAURT-MRVPVSSYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM CSC[C@@H](C(=O)[O-])c1ccccc1 62766665 168302306 /nfs/dbraw/zinc/30/23/06/168302306.db2.gz YKIZRLIHXOESLE-SECBINFHSA-N -1 0 196.271 2.218 50 0 in-vitro AEAARM CSC[C@H](C(=O)[O-])c1ccccc1 62766664 168304630 /nfs/dbraw/zinc/30/46/30/168304630.db2.gz YKIZRLIHXOESLE-VIFPVBQESA-N -1 0 196.271 2.218 50 0 in-vitro AEAARM CSCc1cccc(C(=O)[O-])c1 4206409 168304811 /nfs/dbraw/zinc/30/48/11/168304811.db2.gz OSXILDVPLLSASE-UHFFFAOYSA-N -1 0 182.244 2.248 50 0 in-vitro AEAARM CSCc1ccc(C(=O)[O-])cc1 3415976 168305215 /nfs/dbraw/zinc/30/52/15/168305215.db2.gz RRZKHKRMPGMOFO-UHFFFAOYSA-N -1 0 182.244 2.248 50 0 in-vitro AEAARM CS[C@@H](C(=O)[O-])c1ccccc1 38063405 168306793 /nfs/dbraw/zinc/30/67/93/168306793.db2.gz XEPIKYPNVRIQJA-MRVPVSSYSA-N -1 0 182.244 2.175 50 0 in-vitro AEAARM CS[C@H](C(=O)[O-])c1ccccc1 38063404 168307177 /nfs/dbraw/zinc/30/71/77/168307177.db2.gz XEPIKYPNVRIQJA-QMMMGPOBSA-N -1 0 182.244 2.175 50 0 in-vitro AEAARM CSc1c(F)cccc1C(=O)[O-] 54206242 168309272 /nfs/dbraw/zinc/30/92/72/168309272.db2.gz FFXUQUSINFRJDD-UHFFFAOYSA-N -1 0 186.207 2.246 50 0 AEAARM CSc1ccc(/C=C/C(=O)[O-])o1 4543011 168309630 /nfs/dbraw/zinc/30/96/30/168309630.db2.gz KVFUAZGEJVOVTC-DUXPYHPUSA-N -1 0 184.216 2.099 50 0 AEAARM CSc1cc(C(=O)[O-])ccc1F 83823266 168309746 /nfs/dbraw/zinc/30/97/46/168309746.db2.gz LTEUSKDAVFRTPG-UHFFFAOYSA-N -1 0 186.207 2.246 50 0 in-vitro AEAARM CSc1cc(C(=O)[O-])oc1C 68591429 168309781 /nfs/dbraw/zinc/30/97/81/168309781.db2.gz RPAKSZZUOAUZRS-UHFFFAOYSA-N -1 0 172.205 2.008 50 0 in-vitro AEAARM CSc1cc(C)ccc1C(=O)[O-] 54554266 168310102 /nfs/dbraw/zinc/31/01/02/168310102.db2.gz OILGTXWBDXWBIK-UHFFFAOYSA-N -1 0 182.244 2.415 50 0 AEAARM CSc1cc(F)ccc1C(=O)[O-] 23584814 168310133 /nfs/dbraw/zinc/31/01/33/168310133.db2.gz BAKNHOVGZQIGJT-UHFFFAOYSA-N -1 0 186.207 2.246 50 0 in-vitro AEAARM 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C[C@@H](C(=O)[O-])c1ccc(F)c(F)c1 36156488 168329084 /nfs/dbraw/zinc/32/90/84/168329084.db2.gz JVOHBPFLXAVCDU-RXMQYKEDSA-N -1 0 186.157 2.153 50 0 in-vitro AEAARM C[C@@H](C(=O)[O-])c1ccc(F)cc1F 40740231 168329178 /nfs/dbraw/zinc/32/91/78/168329178.db2.gz MUQVSIADQYTHLW-RXMQYKEDSA-N -1 0 186.157 2.153 50 0 in-vitro AEAARM C[C@@H](C(=O)[O-])c1ccc(F)cc1 2169391 168329567 /nfs/dbraw/zinc/32/95/67/168329567.db2.gz IXSCGBODJGIJNN-ZCFIWIBFSA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM C[C@@H](C(=O)[O-])n1ccc2ccccc21 8702170 168329591 /nfs/dbraw/zinc/32/95/91/168329591.db2.gz ORDGYGARDALAGC-QMMMGPOBSA-N -1 0 189.214 2.287 50 0 in-vitro AEAARM C[C@@H](C(=O)[O-])c1cccc(F)c1 39220624 168329733 /nfs/dbraw/zinc/32/97/33/168329733.db2.gz XHPMSYWCKADLPJ-ZCFIWIBFSA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM C[C@@H](C(=O)[O-])c1ccccc1F 19675594 168330402 /nfs/dbraw/zinc/33/04/02/168330402.db2.gz DFFNLAUFNKNYSX-ZCFIWIBFSA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM C[C@@H](CC(=O)[O-])Cc1cccc(F)c1 71790896 168333332 /nfs/dbraw/zinc/33/33/32/168333332.db2.gz FYEXALRDBDWCEW-MRVPVSSYSA-N -1 0 196.221 2.479 50 0 in-vitro AEAARM C[C@@H](CC(=O)[O-])C(C)(C)C 5368207 168333920 /nfs/dbraw/zinc/33/39/20/168333920.db2.gz WLBGHZBIFQNGCH-LURJTMIESA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM C[C@@H](CC(=O)[O-])c1ccc(F)cc1 1596980 168334884 /nfs/dbraw/zinc/33/48/84/168334884.db2.gz RGWUPQHXIQNHFN-ZETCQYMHSA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM C[C@@H](CC(C)(C)C)C(=O)[O-] 1587708 168335573 /nfs/dbraw/zinc/33/55/73/168335573.db2.gz UWXFTQSKZMNLSA-LURJTMIESA-N -1 0 144.214 2.143 50 0 AEAARM C[C@@H](CC1CCCC1)C(=O)[O-] 42011608 168335634 /nfs/dbraw/zinc/33/56/34/168335634.db2.gz YOQLLMVFOYOIGG-ZETCQYMHSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM C[C@@H](CC(=O)[O-])c1ccccc1 388112 168336211 /nfs/dbraw/zinc/33/62/11/168336211.db2.gz ZZEWMYILWXCRHZ-QMMMGPOBSA-N -1 0 164.204 2.265 50 0 endogenous,in-man AEAARM C[C@@H](CC(=O)[O-])c1ccccc1F 20259957 168336218 /nfs/dbraw/zinc/33/62/18/168336218.db2.gz 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in-vitro AEAARM C[C@@H](CSc1ccccc1)C(=O)[O-] 35756523 168352421 /nfs/dbraw/zinc/35/24/21/168352421.db2.gz UFPQPCFCVBHXFQ-QMMMGPOBSA-N -1 0 196.271 2.499 50 0 in-vitro AEAARM C[C@@H](Cc1ccc(F)cc1)C(=O)[O-] 11976465 168353277 /nfs/dbraw/zinc/35/32/77/168353277.db2.gz KPWBMCKJLTZFFT-ZETCQYMHSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM C[C@@H](Cc1cccc(F)c1)C(=O)[O-] 15014783 168353790 /nfs/dbraw/zinc/35/37/90/168353790.db2.gz ZNGQTWWSSQMYIO-ZETCQYMHSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM C[C@@H](Cc1ccccc1F)C(=O)[O-] 9280437 168354587 /nfs/dbraw/zinc/35/45/87/168354587.db2.gz JDWUYNKWOVASPA-ZETCQYMHSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM C[C@@H](Cc1cccs1)C(=O)[O-] 4384400 168354965 /nfs/dbraw/zinc/35/49/65/168354965.db2.gz YAUVRHSZEQIRJG-LURJTMIESA-N -1 0 170.233 2.011 50 0 in-vitro AEAARM C[C@@H](Nc1ccc(Cl)cc1)C(=O)[O-] 4253375 168386110 /nfs/dbraw/zinc/38/61/10/168386110.db2.gz LKAFPNQADHUXMM-ZCFIWIBFSA-N -1 0 199.637 2.225 50 0 AEAARM C[C@@H](O)CCCCCCCC(=O)[O-] 3074809 168389114 /nfs/dbraw/zinc/38/91/14/168389114.db2.gz UOQXHXSPGSKEGI-SECBINFHSA-N -1 0 188.267 2.183 50 0 endogenous,in-man AEAARM C[C@@H]1C(=O)CCC(C)(C)[C@H]1CC(=O)[O-] 43762689 168406295 /nfs/dbraw/zinc/40/62/95/168406295.db2.gz SEAXVGYHQWALSQ-YUMQZZPRSA-N -1 0 198.262 2.103 50 0 AEAARM C[C@@H]1CCCC[C@@H]1CC(=O)[O-] 392269 168414636 /nfs/dbraw/zinc/41/46/36/168414636.db2.gz XZOWBIJUQVPEKP-HTQZYQBOSA-N -1 0 156.225 2.287 50 0 AEAARM C[C@@H]1CCC[C@H](CC(=O)[O-])C1 20260018 168426547 /nfs/dbraw/zinc/42/65/47/168426547.db2.gz AEWINPKFTZLDHZ-SFYZADRCSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM C[C@@H]1CCC[C@H](O[C@H](C)C(=O)[O-])C1 101398297 168428247 /nfs/dbraw/zinc/42/82/47/168428247.db2.gz RTRWVORBUYECTG-HLTSFMKQSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM C[C@@H]1CCNc2ccc(C(=O)[O-])cc21 70641667 168434782 /nfs/dbraw/zinc/43/47/82/168434782.db2.gz QOQHRSQQPZYCGY-SSDOTTSWSA-N -1 0 191.230 2.304 50 0 AEAARM C[C@@H]1CCNc2c(C(=O)[O-])cccc21 70641674 168434901 /nfs/dbraw/zinc/43/49/01/168434901.db2.gz YPHSTQBSRIRNQJ-SSDOTTSWSA-N -1 0 191.230 2.304 50 0 in-vitro AEAARM C[C@@H]1C[C@@H](C(=O)[O-])c2ccccc2N1 71790919 168464997 /nfs/dbraw/zinc/46/49/97/168464997.db2.gz MMQKHHBIFYTAAN-VXNVDRBHSA-N -1 0 191.230 2.059 50 0 AEAARM C[C@@H]1C[C@H](C(=O)[O-])[C@H]2CCC[C@H]21 245228058 168473176 /nfs/dbraw/zinc/47/31/76/168473176.db2.gz ALROYFVGHBWREY-XGEHTFHBSA-N -1 0 168.236 2.143 50 0 AEAARM C[C@@H]1C[C@H](C(=O)[O-])[C@@H]2CCC[C@H]12 245228057 168473391 /nfs/dbraw/zinc/47/33/91/168473391.db2.gz ALROYFVGHBWREY-BGZDPUMWSA-N -1 0 168.236 2.143 50 0 AEAARM C[C@@H]1C[C@H](C(=O)[O-])c2ccccc2N1 71790917 168473478 /nfs/dbraw/zinc/47/34/78/168473478.db2.gz MMQKHHBIFYTAAN-APPZFPTMSA-N -1 0 191.230 2.059 50 0 AEAARM C[C@@H]1C[C@H]1c1ccc(CCC(=O)[O-])o1 4219160 168478845 /nfs/dbraw/zinc/47/88/45/168478845.db2.gz UGXZHPJNQVWWGB-VXNVDRBHSA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM C[C@@H]1[C@@H](C(=O)[O-])[C@@H]1c1ccccc1 76601281 168491929 /nfs/dbraw/zinc/49/19/29/168491929.db2.gz MRSGPOUTCALJOZ-UJNFCWOMSA-N -1 0 176.215 2.121 50 0 in-vitro AEAARM C[C@@]1(CC(=O)[O-])CC1(Cl)Cl 39318799 168500084 /nfs/dbraw/zinc/50/00/84/168500084.db2.gz WYBGYUVVQBMZJQ-RXMQYKEDSA-N -1 0 183.034 2.045 50 0 AEAARM C[C@H](/C=C/c1ccccc1)C(=O)[O-] 39116615 168505410 /nfs/dbraw/zinc/50/54/10/168505410.db2.gz WMNSNYYTGUANTL-FCZSHJHJSA-N -1 0 176.215 2.421 50 0 AEAARM C[C@H](C(=O)[O-])[C@@H](C)C(C)(C)C 75543856 168515607 /nfs/dbraw/zinc/51/56/07/168515607.db2.gz IWQGPFOFKOXBRP-NKWVEPMBSA-N -1 0 158.241 2.389 50 0 AEAARM C[C@H](C(=O)[O-])c1c(F)cccc1F 69758794 168516362 /nfs/dbraw/zinc/51/63/62/168516362.db2.gz JEOKHTAAVBOFKM-YFKPBYRVSA-N -1 0 186.157 2.153 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])c1ccc(F)c(F)c1 36156486 168516426 /nfs/dbraw/zinc/51/64/26/168516426.db2.gz JVOHBPFLXAVCDU-YFKPBYRVSA-N -1 0 186.157 2.153 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])c1ccccc1F 19675596 168516943 /nfs/dbraw/zinc/51/69/43/168516943.db2.gz DFFNLAUFNKNYSX-LURJTMIESA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])c1cccc(F)c1 39220623 168517701 /nfs/dbraw/zinc/51/77/01/168517701.db2.gz XHPMSYWCKADLPJ-LURJTMIESA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM C[C@H](CC(=O)[O-])c1ccc(F)cc1 2569325 168522523 /nfs/dbraw/zinc/52/25/23/168522523.db2.gz RGWUPQHXIQNHFN-SSDOTTSWSA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM C[C@H](CC(=O)[O-])c1ccccc1F 20259958 168522972 /nfs/dbraw/zinc/52/29/72/168522972.db2.gz FZHRPUPPBOTOHE-SSDOTTSWSA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM C[C@H](CCc1ccccc1)C(=O)[O-] 404934 168525426 /nfs/dbraw/zinc/52/54/26/168525426.db2.gz OCKZHEXBLOOGOC-SECBINFHSA-N -1 0 178.231 2.340 50 0 in-vitro AEAARM C[C@H](Cc1cccc(F)c1)C(=O)[O-] 15014786 168539323 /nfs/dbraw/zinc/53/93/23/168539323.db2.gz ZNGQTWWSSQMYIO-SSDOTTSWSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM C[C@H](Nc1ccc(Cl)cc1)C(=O)[O-] 4253371 168570749 /nfs/dbraw/zinc/57/07/49/168570749.db2.gz LKAFPNQADHUXMM-LURJTMIESA-N -1 0 199.637 2.225 50 0 in-vitro AEAARM C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)[O-] 26516241 168588005 /nfs/dbraw/zinc/58/80/05/168588005.db2.gz RTRWVORBUYECTG-HRDYMLBCSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM C[C@H](Sc1cccs1)C(=O)[O-] 334228 168590206 /nfs/dbraw/zinc/59/02/06/168590206.db2.gz UBCAFGZJVJMJRF-YFKPBYRVSA-N -1 0 188.273 2.313 50 0 AEAARM C[C@H]1C(=O)CCC(C)(C)[C@H]1CC(=O)[O-] 43762688 168591163 /nfs/dbraw/zinc/59/11/63/168591163.db2.gz SEAXVGYHQWALSQ-SFYZADRCSA-N -1 0 198.262 2.103 50 0 AEAARM C[C@H]1CC[C@@H](CC(=O)[O-])CC1 238482159 168621858 /nfs/dbraw/zinc/62/18/58/168621858.db2.gz OQZGYMRYZAKXAF-ZKCHVHJHSA-N -1 0 156.225 2.287 50 0 AEAARM C[C@H]1C[C@H](C(=O)[O-])c2ccccc2N1 71790918 168657203 /nfs/dbraw/zinc/65/72/03/168657203.db2.gz MMQKHHBIFYTAAN-CBAPKCEASA-N -1 0 191.230 2.059 50 0 AEAARM C[C@H]1C[C@@H]1c1ccc(CCC(=O)[O-])o1 4219159 168657510 /nfs/dbraw/zinc/65/75/10/168657510.db2.gz UGXZHPJNQVWWGB-CBAPKCEASA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM C[C@H]1C[C@H]1c1ccc(C(=O)[O-])o1 36893276 168666248 /nfs/dbraw/zinc/66/62/48/168666248.db2.gz PZVUYARJEJLOEQ-NTSWFWBYSA-N -1 0 166.176 2.101 50 0 in-vitro AEAARM C[C@H]1Oc2c(C(=O)[O-])cccc2[C@H]1C 4100637 168673564 /nfs/dbraw/zinc/67/35/64/168673564.db2.gz NDHRSRDLHFRGSK-NKWVEPMBSA-N -1 0 192.214 2.269 50 0 in-vitro AEAARM Cc1[nH]c2ccccc2c1CC(=O)[O-] 245044 168698461 /nfs/dbraw/zinc/69/84/61/168698461.db2.gz QJNNHJVSQUUHHE-UHFFFAOYSA-N -1 0 189.214 2.103 50 0 in-vitro AEAARM Cc1[nH]c2ccc(C(=O)[O-])cc2c1C 65359 168699070 /nfs/dbraw/zinc/69/90/70/168699070.db2.gz KHJGIMZYCBPOBG-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM Cc1[nH]c2cc(C(=O)[O-])ccc2c1C 4770569 168699522 /nfs/dbraw/zinc/69/95/22/168699522.db2.gz UDPOIMGOHQYJEE-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM Cc1c(C(=O)[O-])ccn1C(C)C 84428593 168706329 /nfs/dbraw/zinc/70/63/29/168706329.db2.gz ZDPWRSPHMABPFD-UHFFFAOYSA-N -1 0 167.208 2.076 50 0 in-vitro AEAARM Cc1c(F)cccc1[S-] 36533037 168711966 /nfs/dbraw/zinc/71/19/66/168711966.db2.gz SWXOGIWNHWXDBS-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 AEAARM Cc1c(F)c(F)cc(F)c1C(=O)[O-] 21984712 168713396 /nfs/dbraw/zinc/71/33/96/168713396.db2.gz ZWSKKNZVRSHNGN-UHFFFAOYSA-N -1 0 190.120 2.111 50 0 in-vitro AEAARM Cc1cc(C)cc(/C=C/C(=O)[O-])c1 2504889 168743654 /nfs/dbraw/zinc/74/36/54/168743654.db2.gz KNCJKIAOBVEDSY-ONEGZZNKSA-N -1 0 176.215 2.401 50 0 in-vitro AEAARM Cc1cc(C)cc(OCCC(=O)[O-])c1 1600215 168745104 /nfs/dbraw/zinc/74/51/04/168745104.db2.gz DKXUNJWAAUBSMR-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM Cc1cc(C)cc(NCCC(=O)[O-])c1 3319091 168745592 /nfs/dbraw/zinc/74/55/92/168745592.db2.gz PGAGGEQLCSLYEO-UHFFFAOYSA-N -1 0 193.246 2.190 50 0 in-vitro AEAARM Cc1cc(Cl)cc(F)c1C(=O)[O-] 238502593 168759253 /nfs/dbraw/zinc/75/92/53/168759253.db2.gz KTTCBEJZILTBIG-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 AEAARM Cc1cc(Cl)cc(C(=O)[O-])c1O 1733653 168759405 /nfs/dbraw/zinc/75/94/05/168759405.db2.gz LVTWXQZCFTXATF-UHFFFAOYSA-N -1 0 186.594 2.052 50 0 in-vitro AEAARM Cc1cc(Cl)ccc1CC(=O)[O-] 39328253 168759970 /nfs/dbraw/zinc/75/99/70/168759970.db2.gz JNUSSFISFACYPV-UHFFFAOYSA-N -1 0 184.622 2.276 50 0 AEAARM Cc1cc(F)cc(/C=C/C(=O)[O-])c1 38529577 168761235 /nfs/dbraw/zinc/76/12/35/168761235.db2.gz XLGAHYZRMKKCRV-NSCUHMNNSA-N -1 0 180.178 2.232 50 0 AEAARM Cc1cc([S-])ccc1F 4255982 168778001 /nfs/dbraw/zinc/77/80/01/168778001.db2.gz WIYZIRGRLJSWNS-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 in-vitro AEAARM Cc1cc2[nH]ccc2cc1C(=O)[O-] 95704936 168785196 /nfs/dbraw/zinc/78/51/96/168785196.db2.gz NSBXAGNYZFUTPI-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 AEAARM Cc1cc2cc(C(=O)[O-])ccc2[nH]1 9237190 168787885 /nfs/dbraw/zinc/78/78/85/168787885.db2.gz STRAEOQKYFMDMG-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1cc2cc(C(=O)[O-])ccc2o1 812778 168788774 /nfs/dbraw/zinc/78/87/74/168788774.db2.gz JTNYNAOEJXGMCQ-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 in-vitro AEAARM Cc1ccc(C(=O)CCC(=O)[O-])cc1 98250 168799629 /nfs/dbraw/zinc/79/96/29/168799629.db2.gz OEEUWZITKKSXAZ-UHFFFAOYSA-N -1 0 192.214 2.043 50 0 in-vitro AEAARM Cc1ccc(C(=O)[O-])c2c1CCC2 6070748 168799849 /nfs/dbraw/zinc/79/98/49/168799849.db2.gz DLQLABWEWCIZQI-UHFFFAOYSA-N -1 0 176.215 2.182 50 0 AEAARM Cc1ccc(C(=O)[O-])c(Cl)c1 2243471 168799929 /nfs/dbraw/zinc/79/99/29/168799929.db2.gz MYJUBDJLKREUGU-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM Cc1ccc(C)c(C(=O)[O-])c1C 2036077 168803605 /nfs/dbraw/zinc/80/36/05/168803605.db2.gz JRUKSSBDIZXQDX-UHFFFAOYSA-N -1 0 164.204 2.310 50 0 AEAARM Cc1ccc(C)c([C@@H](C)C(=O)[O-])c1 19726357 168804769 /nfs/dbraw/zinc/80/47/69/168804769.db2.gz JLEQBHGXOYROCB-SECBINFHSA-N -1 0 178.231 2.492 50 0 AEAARM Cc1ccc(C)c([C@H](C)C(=O)[O-])c1 19726358 168804999 /nfs/dbraw/zinc/80/49/99/168804999.db2.gz JLEQBHGXOYROCB-VIFPVBQESA-N -1 0 178.231 2.492 50 0 AEAARM Cc1ccc(CCC(=O)[O-])cc1C 2580666 168809827 /nfs/dbraw/zinc/80/98/27/168809827.db2.gz FHEOAGCWJWUKJJ-UHFFFAOYSA-N -1 0 178.231 2.321 50 0 in-vitro AEAARM Cc1ccc(CCC(=O)[O-])c(F)c1 38529782 168809905 /nfs/dbraw/zinc/80/99/05/168809905.db2.gz HQOAGAGIHCHXLP-UHFFFAOYSA-N -1 0 182.194 2.151 50 0 AEAARM Cc1ccc(CCCC(=O)[O-])cc1 73729 168809933 /nfs/dbraw/zinc/80/99/33/168809933.db2.gz IXWOVMRDYFFXGI-UHFFFAOYSA-N -1 0 178.231 2.402 50 0 in-vitro AEAARM Cc1ccc(CC(=O)[O-])c(Cl)c1 44374375 168810008 /nfs/dbraw/zinc/81/00/08/168810008.db2.gz SAPOBVLBLVBIBS-UHFFFAOYSA-N -1 0 184.622 2.276 50 0 AEAARM Cc1ccc(CCCC(=O)[O-])s1 20217130 168810196 /nfs/dbraw/zinc/81/01/96/168810196.db2.gz DRMBJKVWELALCR-UHFFFAOYSA-N -1 0 184.260 2.464 50 0 AEAARM Cc1ccc(Cl)c(CC(=O)[O-])c1 3750847 168817327 /nfs/dbraw/zinc/81/73/27/168817327.db2.gz JRLYJSVLGHEJDI-UHFFFAOYSA-N -1 0 184.622 2.276 50 0 in-vitro AEAARM Cc1ccc(F)c([O-])c1Cl 2574978 168819584 /nfs/dbraw/zinc/81/95/84/168819584.db2.gz RPTGCWUNGWVQET-UHFFFAOYSA-N -1 0 160.575 2.493 50 0 in-vitro AEAARM Cc1ccc(F)cc1/C=C/C(=O)[O-] 39712905 168821469 /nfs/dbraw/zinc/82/14/69/168821469.db2.gz ZQEGKXOSJLYEHN-HWKANZROSA-N -1 0 180.178 2.232 50 0 AEAARM Cc1ccc(NC(C)(C)C(=O)[O-])cc1 8702850 168825534 /nfs/dbraw/zinc/82/55/34/168825534.db2.gz SDRDMLFVFFTPAW-UHFFFAOYSA-N -1 0 193.246 2.270 50 0 in-vitro AEAARM Cc1ccc(SCC(=O)[O-])c(C)c1 1599543 168833551 /nfs/dbraw/zinc/83/35/51/168833551.db2.gz AFFPQRUZZYEZAU-UHFFFAOYSA-N -1 0 196.271 2.480 50 0 AEAARM Cc1ccc(SCC(=O)[O-])cc1 343061 168833983 /nfs/dbraw/zinc/83/39/83/168833983.db2.gz XCRDQVBOVYWDPH-UHFFFAOYSA-N -1 0 182.244 2.172 50 0 in-vitro AEAARM Cc1ccc([S-])cc1F 4255980 168834003 /nfs/dbraw/zinc/83/40/03/168834003.db2.gz NLIOVTBTQHQXHO-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 AEAARM Cc1ccc([C@H](C)C(=O)[O-])c(C)c1 36156332 168839833 /nfs/dbraw/zinc/83/98/33/168839833.db2.gz LVVAPTNDJWXUDI-VIFPVBQESA-N -1 0 178.231 2.492 50 0 AEAARM Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])s1 37381090 168843395 /nfs/dbraw/zinc/84/33/95/168843395.db2.gz FQKROEPGEPPLKM-BQBZGAKWSA-N -1 0 182.244 2.245 50 0 AEAARM Cc1ccc2c(CC(=O)[O-])c[nH]c2c1 20269206 168845751 /nfs/dbraw/zinc/84/57/51/168845751.db2.gz NSQSUWPYDQJPAS-UHFFFAOYSA-N -1 0 189.214 2.103 50 0 in-vitro AEAARM Cc1ccc2c(C(=O)[O-])ccnc2c1 83276879 168846637 /nfs/dbraw/zinc/84/66/37/168846637.db2.gz UWTUZYMWUNEDQL-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1ccc2scc([O-])c2c1 82404223 168848673 /nfs/dbraw/zinc/84/86/73/168848673.db2.gz FDUUXIYDLKFEPF-UHFFFAOYSA-N -1 0 164.229 2.283 50 0 in-vitro AEAARM Cc1ccc2c(c1)S[C@H](C(=O)[O-])C2 8939825 168849447 /nfs/dbraw/zinc/84/94/47/168849447.db2.gz XTRJFBANXKEVBM-VIFPVBQESA-N -1 0 194.255 2.096 50 0 AEAARM Cc1ccc2c([O-])csc2c1 82404225 168850660 /nfs/dbraw/zinc/85/06/60/168850660.db2.gz QJONTQSRKXMSBU-UHFFFAOYSA-N -1 0 164.229 2.283 50 0 in-vitro AEAARM Cc1ccc2c(c1)S[C@@H](C(=O)[O-])C2 8939831 168850666 /nfs/dbraw/zinc/85/06/66/168850666.db2.gz XTRJFBANXKEVBM-SECBINFHSA-N -1 0 194.255 2.096 50 0 AEAARM Cc1ccc2c(ccn2CC(=O)[O-])c1 75233413 168853187 /nfs/dbraw/zinc/85/31/87/168853187.db2.gz ZEFVFNWEWVMCFY-UHFFFAOYSA-N -1 0 189.214 2.034 50 0 AEAARM Cc1ccc2nc(C(=O)[O-])sc2c1 45238169 168854892 /nfs/dbraw/zinc/85/48/92/168854892.db2.gz OIWCTIAIDPNAOO-UHFFFAOYSA-N -1 0 193.227 2.303 50 0 in-vitro AEAARM Cc1ccc2cccc(C(=O)[O-])c2n1 26441200 168854972 /nfs/dbraw/zinc/85/49/72/168854972.db2.gz ZGNCKIDXVHSMJL-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccc2cccnc2c1C(=O)[O-] 39121343 168855087 /nfs/dbraw/zinc/85/50/87/168855087.db2.gz YESWBAYAPYBVQO-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccc2occ(C(=O)[O-])c2c1 59541065 168856300 /nfs/dbraw/zinc/85/63/00/168856300.db2.gz ZTOSOLQWPWTEEA-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 AEAARM Cc1ccc2occ(CC(=O)[O-])c2c1 8028739 168856591 /nfs/dbraw/zinc/85/65/91/168856591.db2.gz DUMCTHVOZLFMDK-UHFFFAOYSA-N -1 0 190.198 2.368 50 0 in-vitro AEAARM Cc1ccc2snc(C(=O)[O-])c2c1 21148284 168859528 /nfs/dbraw/zinc/85/95/28/168859528.db2.gz OASMYKUXMJUVAF-UHFFFAOYSA-N -1 0 193.227 2.303 50 0 AEAARM Cc1cccc(C(=O)[O-])c1C 160547 168863231 /nfs/dbraw/zinc/86/32/31/168863231.db2.gz RIZUCYSQUWMQLX-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 in-vitro AEAARM Cc1cccc(C(C)(C)C(=O)[O-])c1 33487181 168863296 /nfs/dbraw/zinc/86/32/96/168863296.db2.gz WDKWQWKHODEFBT-UHFFFAOYSA-N -1 0 178.231 2.357 50 0 biogenic,in-vitro AEAARM Cc1cccc(CCCC(=O)[O-])c1 36179698 168863499 /nfs/dbraw/zinc/86/34/99/168863499.db2.gz ZSWOPPIBUSNCLN-UHFFFAOYSA-N -1 0 178.231 2.402 50 0 AEAARM Cc1cccc(C)c1O[C@H](C)C(=O)[O-] 6055960 168864440 /nfs/dbraw/zinc/86/44/40/168864440.db2.gz YCBHDWAQGHERIL-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cccc(C)c1OCCC(=O)[O-] 11864112 168864635 /nfs/dbraw/zinc/86/46/35/168864635.db2.gz YRAOLJXHKFKYKF-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM Cc1cccc(Cl)c1C(=O)[O-] 2507913 168867402 /nfs/dbraw/zinc/86/74/02/168867402.db2.gz CEFMMQYDPGCYMG-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM Cc1cccc(O[C@H](C)C(=O)[O-])c1C 1459379 168871240 /nfs/dbraw/zinc/87/12/40/168871240.db2.gz OMPCOTDSWVBJCH-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cccc([S-])c1F 95918016 168872696 /nfs/dbraw/zinc/87/26/96/168872696.db2.gz JYLRYILCOCLXOU-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 in-vitro AEAARM Cc1cccc2c(C(=O)[O-])ccnc12 39123263 168876108 /nfs/dbraw/zinc/87/61/08/168876108.db2.gz QHMYOJAIEQCUQX-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1cccc2[nH]c(C(=O)[O-])cc12 2582713 168876276 /nfs/dbraw/zinc/87/62/76/168876276.db2.gz QMSCXKCJGFIXDF-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1cccc2c(CC(=O)[O-])coc12 8028826 168876525 /nfs/dbraw/zinc/87/65/25/168876525.db2.gz JZOYHEHRUYTMJO-UHFFFAOYSA-N -1 0 190.198 2.368 50 0 AEAARM Cc1cccc2c(C(=O)[O-])c[nH]c12 20269198 168876846 /nfs/dbraw/zinc/87/68/46/168876846.db2.gz SRYCADDCUWPWAE-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1ccnc2cccc(C(=O)[O-])c12 263619726 168890886 /nfs/dbraw/zinc/89/08/86/168890886.db2.gz HNOMFHUPJYOJPW-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1cnc2cc(C(=O)[O-])ccc2c1 328577996 168908642 /nfs/dbraw/zinc/90/86/42/168908642.db2.gz DWJJJYVYPBVXKG-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1csc(/C=C/C(=O)[O-])c1 84766635 168919179 /nfs/dbraw/zinc/91/91/79/168919179.db2.gz CXPDJQZSEXRKDU-NSCUHMNNSA-N -1 0 168.217 2.154 50 0 AEAARM Cc1csc(CCC(=O)[O-])c1 82855077 168920171 /nfs/dbraw/zinc/92/01/71/168920171.db2.gz CEECDTJIITUVQF-UHFFFAOYSA-N -1 0 170.233 2.074 50 0 in-vitro AEAARM Cc1nc(CC2CC2)sc1C(=O)[O-] 83342767 168936624 /nfs/dbraw/zinc/93/66/24/168936624.db2.gz JPKJSCGSMQKCFW-UHFFFAOYSA-N -1 0 197.259 2.102 50 0 in-vitro AEAARM Cc1nc(CC(C)C)c(C(=O)[O-])s1 41209895 168937284 /nfs/dbraw/zinc/93/72/84/168937284.db2.gz YJVWKKKUICAWBF-UHFFFAOYSA-N -1 0 199.275 2.348 50 0 AEAARM Cc1nc(CC(C)C)sc1C(=O)[O-] 36220832 168937359 /nfs/dbraw/zinc/93/73/59/168937359.db2.gz DTCTYXWBPYEBGO-UHFFFAOYSA-N -1 0 199.275 2.348 50 0 in-vitro AEAARM Cc1oc(C2CC2)cc1C(=O)[O-] 873735 169006731 /nfs/dbraw/zinc/00/67/31/169006731.db2.gz VAMPCJBRSOYETO-UHFFFAOYSA-N -1 0 166.176 2.164 50 0 AEAARM Cc1oc(CC(C)C)cc1C(=O)[O-] 376452 169007639 /nfs/dbraw/zinc/00/76/39/169007639.db2.gz OVBDZKIFGWMIEV-UHFFFAOYSA-N -1 0 182.219 2.485 50 0 AEAARM Cc1oc(C(C)C)cc1C(=O)[O-] 8276288 169007743 /nfs/dbraw/zinc/00/77/43/169007743.db2.gz WQUFPWFQPKBPHQ-UHFFFAOYSA-N -1 0 168.192 2.410 50 0 in-vitro AEAARM Cc1oc2cc(O)ccc2c1C(=O)[O-] 71261200 169008726 /nfs/dbraw/zinc/00/87/26/169008726.db2.gz JVELFLPOFDICQP-UHFFFAOYSA-N -1 0 192.170 2.145 50 0 AEAARM Cc1oc2c(c1C(=O)[O-])CCCC2 287975 169008848 /nfs/dbraw/zinc/00/88/48/169008848.db2.gz BBXHUEFHBLFIMD-UHFFFAOYSA-N -1 0 180.203 2.165 50 0 in-vitro AEAARM Cc1oc2ccccc2c1CC(=O)[O-] 59175647 169009007 /nfs/dbraw/zinc/00/90/07/169009007.db2.gz QTNNBXQGXZPWOD-UHFFFAOYSA-N -1 0 190.198 2.368 50 0 in-vitro AEAARM Cc1oc2ccccc2c1C(=O)[O-] 75566005 169009309 /nfs/dbraw/zinc/00/93/09/169009309.db2.gz QNMGYGHSTHUNJI-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 in-vitro AEAARM Cc1oc2cc(C(=O)[O-])[nH]c2c1C 40834393 169009537 /nfs/dbraw/zinc/00/95/37/169009537.db2.gz GLXWNFBYRBJQAP-UHFFFAOYSA-N -1 0 179.175 2.076 50 0 AEAARM Cc1oc2ccc(O)cc2c1C(=O)[O-] 28374 169009908 /nfs/dbraw/zinc/00/99/08/169009908.db2.gz PMQFCQKIRJLFAS-UHFFFAOYSA-N -1 0 192.170 2.145 50 0 biogenic,in-vitro AEAARM Cc1occ(C(F)(F)F)c1C(=O)[O-] 26506525 169010066 /nfs/dbraw/zinc/01/00/66/169010066.db2.gz HYQRECPLHAOWIE-UHFFFAOYSA-N -1 0 194.108 2.305 50 0 in-vitro AEAARM Cc1sc(CC(=O)[O-])nc1C(C)C 37755182 169015389 /nfs/dbraw/zinc/01/53/89/169015389.db2.gz VIELPSWNZADKHA-UHFFFAOYSA-N -1 0 199.275 2.202 50 0 in-vitro AEAARM Cc1scc(C(=O)[O-])c1C 334221 169015890 /nfs/dbraw/zinc/01/58/90/169015890.db2.gz METLBUIFJAMVMV-UHFFFAOYSA-N -1 0 156.206 2.063 50 0 in-vitro AEAARM Cn1c(C(=O)[O-])cc(Cl)c1Cl 12879732 169030420 /nfs/dbraw/zinc/03/04/20/169030420.db2.gz HYTNNBPECCEHBB-UHFFFAOYSA-N -1 0 194.017 2.030 50 0 AEAARM Cn1c(C(=O)[O-])cc2ccc(F)cc21 8417044 169030556 /nfs/dbraw/zinc/03/05/56/169030556.db2.gz RRLIRGDFAHPXSB-UHFFFAOYSA-N -1 0 193.177 2.016 50 0 in-vitro AEAARM Cn1c(C(=O)[O-])cc2c(F)cccc21 32501254 169030637 /nfs/dbraw/zinc/03/06/37/169030637.db2.gz XVDTYNUXKKGOSU-UHFFFAOYSA-N -1 0 193.177 2.016 50 0 in-vitro AEAARM Cn1c(C(=O)[O-])cc2cc(F)ccc21 527104 169031388 /nfs/dbraw/zinc/03/13/88/169031388.db2.gz ZOPXUHDPGGHISS-UHFFFAOYSA-N -1 0 193.177 2.016 50 0 in-vitro AEAARM Cn1cc(C(=O)[O-])c2cc(F)ccc21 71492541 169037359 /nfs/dbraw/zinc/03/73/59/169037359.db2.gz DYVWOGCIQANCRE-UHFFFAOYSA-N -1 0 193.177 2.016 50 0 in-vitro AEAARM Fc1cc(F)cc([S-])c1 4255444 169082173 /nfs/dbraw/zinc/08/21/73/169082173.db2.gz LFYVNHDFVIPZHV-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 in-vitro AEAARM Fc1ccc(F)c([S-])c1 2540661 169082590 /nfs/dbraw/zinc/08/25/90/169082590.db2.gz PQRVQUXEBQKVEQ-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 in-vitro AEAARM Fc1ccc([S-])c(F)c1 163161 169083958 /nfs/dbraw/zinc/08/39/58/169083958.db2.gz BICHBFCGCJNCAT-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 in-vitro AEAARM Fc1ccc([S-])c(F)c1F 36533046 169084543 /nfs/dbraw/zinc/08/45/43/169084543.db2.gz NAABYLMZBUEJAS-UHFFFAOYSA-N -1 0 164.151 2.393 50 0 AEAARM Fc1ccc([S-])cc1 164668 169084805 /nfs/dbraw/zinc/08/48/05/169084805.db2.gz OKIHXNKYYGUVTE-UHFFFAOYSA-N -1 0 128.171 2.114 50 0 AEAARM Fc1ccc([S-])cc1F 404111 169085043 /nfs/dbraw/zinc/08/50/43/169085043.db2.gz BGVRHDQMTMPAEZ-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 in-vitro AEAARM Fc1cccc([S-])c1F 39088266 169085556 /nfs/dbraw/zinc/08/55/56/169085556.db2.gz QYTSIBBNZWTHMZ-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 AEAARM Fc1cccc(-c2nc(=S)o[n-]2)c1 61881137 169085667 /nfs/dbraw/zinc/08/56/67/169085667.db2.gz KENLNKGREQWPPC-UHFFFAOYSA-N -1 0 196.206 2.164 50 0 in-vitro AEAARM Fc1cccc([S-])c1 409229 169086617 /nfs/dbraw/zinc/08/66/17/169086617.db2.gz ZDEUGINAVLMAET-UHFFFAOYSA-N -1 0 128.171 2.114 50 0 in-vitro AEAARM Fc1cccc(F)c1[S-] 36533029 169086871 /nfs/dbraw/zinc/08/68/71/169086871.db2.gz PALORHWWZVBSLZ-UHFFFAOYSA-N -1 0 146.161 2.254 50 0 AEAARM Fc1ccccc1[S-] 405150 169087564 /nfs/dbraw/zinc/08/75/64/169087564.db2.gz WJTZZPVVTSDNJJ-UHFFFAOYSA-N -1 0 128.171 2.114 50 0 in-vitro AEAARM Fc1cccc2oc(=S)[n-]c12 79065387 169088506 /nfs/dbraw/zinc/08/85/06/169088506.db2.gz CSVJHSAMTMYAIQ-UHFFFAOYSA-N -1 0 169.180 2.256 50 0 AEAARM Cc1nc(C(C)C)c(C(=O)[O-])s1 34336856 168931693 /nfs/dbraw/zinc/93/16/93/168931693.db2.gz ARAQGFFKOMFFDE-UHFFFAOYSA-N -1 0 185.248 2.273 50 0 AEAARM Cc1nc(C(=O)[O-])c(C(C)C)s1 72220553 168932574 /nfs/dbraw/zinc/93/25/74/168932574.db2.gz AJPHVIIYUJWTMG-UHFFFAOYSA-N -1 0 185.248 2.273 50 0 in-vitro AEAARM Nc1c([S-])cccc1Cl 20156627 169283330 /nfs/dbraw/zinc/28/33/30/169283330.db2.gz XERMPLQXCQQVGU-UHFFFAOYSA-N -1 0 159.641 2.211 50 0 in-vitro AEAARM Nc1cc(/C=C/C(=O)[O-])ccc1Cl 83255018 169284281 /nfs/dbraw/zinc/28/42/81/169284281.db2.gz HUZALGAHTHHAQG-DUXPYHPUSA-N -1 0 197.621 2.020 50 0 AEAARM Nc1cc(C(=O)[O-])c2ccccc2c1 1705704 169285156 /nfs/dbraw/zinc/28/51/56/169285156.db2.gz YIPRQTYMJYGRER-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 in-vitro AEAARM Nc1cc(Cl)c([O-])c(Cl)c1 157166 169285575 /nfs/dbraw/zinc/28/55/75/169285575.db2.gz KGEXISHTCZHGFT-UHFFFAOYSA-N -1 0 178.018 2.281 50 0 in-vitro AEAARM Nc1cc(Cl)ccc1[S-] 404031 169286547 /nfs/dbraw/zinc/28/65/47/169286547.db2.gz NGIRMPARLVGMPX-UHFFFAOYSA-N -1 0 159.641 2.211 50 0 in-vitro AEAARM Nc1cc2ccccc2[nH]c1=S 33753463 169288578 /nfs/dbraw/zinc/28/85/78/169288578.db2.gz WPFIJUWKLJCQOO-UHFFFAOYSA-N -1 0 176.244 2.480 50 0 AEAARM Nc1cc2ccccc2cc1C(=O)[O-] 336737 169289341 /nfs/dbraw/zinc/28/93/41/169289341.db2.gz XFXOLBNQYFRSLQ-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 AEAARM Nc1ccc([S-])c(Cl)c1 34078578 169293944 /nfs/dbraw/zinc/29/39/44/169293944.db2.gz ZYAMARVMEHHNHM-UHFFFAOYSA-N -1 0 159.641 2.211 50 0 in-vitro AEAARM Nc1ccc2ccccc2c1C(=O)[O-] 39278276 169294550 /nfs/dbraw/zinc/29/45/50/169294550.db2.gz CXOWHCCVISNMIX-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 AEAARM Nc1ccc2cc(C(=O)[O-])ccc2c1 403329 169295154 /nfs/dbraw/zinc/29/51/54/169295154.db2.gz NZTPZUIIYNYZKT-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 in-vitro AEAARM Nc1ccc2[n-]c(=S)sc2c1 6567580 169295284 /nfs/dbraw/zinc/29/52/84/169295284.db2.gz IDPNFKLUBIKHSW-UHFFFAOYSA-N -1 0 182.273 2.167 50 0 in-vitro AEAARM Nc1ccc2sc(C(=O)[O-])cc2c1 3884519 169295576 /nfs/dbraw/zinc/29/55/76/169295576.db2.gz BGGKOIDGMQOPPH-UHFFFAOYSA-N -1 0 193.227 2.182 50 0 in-vitro AEAARM Nc1ccc2sc(=S)[n-]c2c1 34371014 169295760 /nfs/dbraw/zinc/29/57/60/169295760.db2.gz CDQBEUOQQTTZQR-UHFFFAOYSA-N -1 0 182.273 2.167 50 0 AEAARM Nc1cccc(Cl)c1[S-] 36378432 169296809 /nfs/dbraw/zinc/29/68/09/169296809.db2.gz CUSZLHZMWOEZBU-UHFFFAOYSA-N -1 0 159.641 2.211 50 0 in-vitro AEAARM Nc1cccc2c(C(=O)[O-])cccc12 26896541 169297513 /nfs/dbraw/zinc/29/75/13/169297513.db2.gz FPKNJPIDCMAIDW-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 in-vitro AEAARM Nc1cccc2cccc(C(=O)[O-])c12 4976046 169297785 /nfs/dbraw/zinc/29/77/85/169297785.db2.gz OXTCGCGDPOLJDV-UHFFFAOYSA-N -1 0 187.198 2.120 50 0 AEAARM O=C(C=C([O-])c1ccccc1)C1CC1 100621587 169317377 /nfs/dbraw/zinc/31/73/77/169317377.db2.gz ZEPXXRGMHZRBKL-UHFFFAOYSA-N -1 0 188.226 2.239 50 0 in-vitro AEAARM O=C(C=C([O-])c1ccccc1)C(F)F 100020659 169317614 /nfs/dbraw/zinc/31/76/14/169317614.db2.gz JTIPWONXTZMDOK-UHFFFAOYSA-N -1 0 198.168 2.094 50 0 AEAARM O=C(Nc1ccc([S-])cc1)C1CC1 19872848 169331954 /nfs/dbraw/zinc/33/19/54/169331954.db2.gz GWSVARXVWRFLLY-UHFFFAOYSA-N -1 0 193.271 2.324 50 0 AEAARM O=C(Nc1cccc([S-])c1)C1CC1 95099735 169332211 /nfs/dbraw/zinc/33/22/11/169332211.db2.gz NSSXMJCBGMJSLI-UHFFFAOYSA-N -1 0 193.271 2.324 50 0 AEAARM O=C([O-])/C=C/c1cc(F)cc(F)c1 165548 169333997 /nfs/dbraw/zinc/33/39/97/169333997.db2.gz MBAWRXICVNIUGY-OWOJBTEDSA-N -1 0 184.141 2.063 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccc2ccccc2n1 106339 169334047 /nfs/dbraw/zinc/33/40/47/169334047.db2.gz QHJIDQGIAPCVMU-BQYQJAHWSA-N -1 0 199.209 2.333 50 0 biogenic,in-vitro AEAARM O=C([O-])/C=C/c1ccnc2ccccc12 1657404 169334075 /nfs/dbraw/zinc/33/40/75/169334075.db2.gz GDCNAOKZXWMIJA-AATRIKPKSA-N -1 0 199.209 2.333 50 0 AEAARM O=C([O-])/C=C/c1ccc(Cl)s1 2504880 169334091 /nfs/dbraw/zinc/33/40/91/169334091.db2.gz JAFVPRMULXJDEN-DUXPYHPUSA-N -1 0 188.635 2.499 50 0 in-vitro AEAARM O=C([O-])/C=C/c1cccc(Cl)c1 151413 169334121 /nfs/dbraw/zinc/33/41/21/169334121.db2.gz FFKGOJWPSXRALK-SNAWJCMRSA-N -1 0 182.606 2.438 50 0 biogenic,in-vitro AEAARM O=C([O-])/C=C/c1ccc(Cl)o1 4205224 169334231 /nfs/dbraw/zinc/33/42/31/169334231.db2.gz RVLDLKQBAJBUGU-DUXPYHPUSA-N -1 0 172.567 2.031 50 0 AEAARM O=C([O-])/C=C/c1cc(F)ccc1F 156045 169334270 /nfs/dbraw/zinc/33/42/70/169334270.db2.gz XAWHCSKPALFWBI-DAFODLJHSA-N -1 0 184.141 2.063 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccccc1Cl 80793 169334287 /nfs/dbraw/zinc/33/42/87/169334287.db2.gz KJRRTHHNKJBVBO-AATRIKPKSA-N -1 0 182.606 2.438 50 0 biogenic,in-vitro AEAARM O=C([O-])/C=C/c1ccc2cnccc2c1 82796654 169334320 /nfs/dbraw/zinc/33/43/20/169334320.db2.gz BAGIMTWNLLEVJG-DUXPYHPUSA-N -1 0 199.209 2.333 50 0 AEAARM O=C([O-])/C=C/CCc1ccccc1 33842268 169334336 /nfs/dbraw/zinc/33/43/36/169334336.db2.gz IATNQCGERGDVDN-WEVVVXLNSA-N -1 0 176.215 2.260 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccc(Cl)cc1 80865 169334337 /nfs/dbraw/zinc/33/43/37/169334337.db2.gz GXLIFJYFGMHYDY-ZZXKWVIFSA-N -1 0 182.606 2.438 50 0 biogenic,in-vitro AEAARM O=C([O-])C(=S)Cc1ccccc1 100289941 169334361 /nfs/dbraw/zinc/33/43/61/169334361.db2.gz NAEHAPZYAHRUTE-SOFGYWHQSA-N -1 0 180.228 2.042 50 0 biogenic AEAARM O=C([O-])/C=C/c1ccc2[nH]ccc2c1 21984025 169334406 /nfs/dbraw/zinc/33/44/06/169334406.db2.gz XKDUSMDFTBTTGY-DUXPYHPUSA-N -1 0 187.198 2.266 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccc(O)cc1Cl 2582765 169334436 /nfs/dbraw/zinc/33/44/36/169334436.db2.gz PMPIDLFVGUWKOT-DUXPYHPUSA-N -1 0 198.605 2.143 50 0 AEAARM O=C([O-])/C=C/Sc1ccccc1 1492968 169334441 /nfs/dbraw/zinc/33/44/41/169334441.db2.gz QCLSYKCZWZYPIX-VOTSOKGWSA-N -1 0 180.228 2.377 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccc2c(c1)CCC2 1712106 169334454 /nfs/dbraw/zinc/33/44/54/169334454.db2.gz ZWQQSSDIRQRRNW-FNORWQNLSA-N -1 0 188.226 2.273 50 0 in-vitro AEAARM O=C([O-])/C=C/c1c[nH]c2ccccc12 155654 169334533 /nfs/dbraw/zinc/33/45/33/169334533.db2.gz PLVPPLCLBIEYEA-AATRIKPKSA-N -1 0 187.198 2.266 50 0 in-vitro AEAARM O=C([O-])/C=C/c1c(F)cccc1F 2539344 169334535 /nfs/dbraw/zinc/33/45/35/169334535.db2.gz JMUOYANNVIFGFN-SNAWJCMRSA-N -1 0 184.141 2.063 50 0 in-vitro AEAARM O=C([O-])/C=C/SCc1ccco1 74942400 169334591 /nfs/dbraw/zinc/33/45/91/169334591.db2.gz GTNXNVOMXUGSQS-HWKANZROSA-N -1 0 184.216 2.111 50 0 AEAARM O=C([O-])/C=C/c1cccc(F)c1F 156153 169334597 /nfs/dbraw/zinc/33/45/97/169334597.db2.gz NVQHKPLMLCHFSU-SNAWJCMRSA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C/c1cccc2cccnc12 8983675 169334649 /nfs/dbraw/zinc/33/46/49/169334649.db2.gz JIEIJAGBFCDWPA-VOTSOKGWSA-N -1 0 199.209 2.333 50 0 in-vitro AEAARM O=C([O-])/C=C/c1ccc(F)cc1F 2539343 169334709 /nfs/dbraw/zinc/33/47/09/169334709.db2.gz PQDXPFJQTKGTFP-DUXPYHPUSA-N -1 0 184.141 2.063 50 0 in-vitro AEAARM O=C([O-])/C=C/c1cnc2ccccc2c1 1383676 169334729 /nfs/dbraw/zinc/33/47/29/169334729.db2.gz YBIWIEFOLKWDNV-AATRIKPKSA-N -1 0 199.209 2.333 50 0 AEAARM O=C([O-])/C=C/c1ccc(F)c(F)c1 2539345 169334774 /nfs/dbraw/zinc/33/47/74/169334774.db2.gz HXBOHZQZTWAEHJ-DUXPYHPUSA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C/c1cncc2ccccc12 2578140 169334799 /nfs/dbraw/zinc/33/47/99/169334799.db2.gz VAYIJIGCUZLGRC-AATRIKPKSA-N -1 0 199.209 2.333 50 0 in-vitro AEAARM O=C([O-])/C=C/C=C/c1ccccc1 1577023 169334846 /nfs/dbraw/zinc/33/48/46/169334846.db2.gz FEIQOMCWGDNMHM-KBXRYBNXSA-N -1 0 174.199 2.341 50 0 biogenic,in-vitro AEAARM O=C([O-])/C=C/c1ccc2ncccc2c1 22148410 169334858 /nfs/dbraw/zinc/33/48/58/169334858.db2.gz OYENPJNMULTOEZ-GQCTYLIASA-N -1 0 199.209 2.333 50 0 in-vitro AEAARM O=C([O-])/C=C\c1ccc(F)cc1F 32222518 169334981 /nfs/dbraw/zinc/33/49/81/169334981.db2.gz PQDXPFJQTKGTFP-RQOWECAXSA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C\c1cc(F)ccc1F 32147183 169335072 /nfs/dbraw/zinc/33/50/72/169335072.db2.gz XAWHCSKPALFWBI-RJRFIUFISA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C\c1ccccc1Cl 4974622 169335098 /nfs/dbraw/zinc/33/50/98/169335098.db2.gz KJRRTHHNKJBVBO-WAYWQWQTSA-N -1 0 182.606 2.438 50 0 AEAARM O=C([O-])/C=C\c1cc(F)cc(F)c1 32156162 169335160 /nfs/dbraw/zinc/33/51/60/169335160.db2.gz MBAWRXICVNIUGY-UPHRSURJSA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C\c1c(F)cccc1F 22016541 169335258 /nfs/dbraw/zinc/33/52/58/169335258.db2.gz JMUOYANNVIFGFN-PLNGDYQASA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C\Sc1ccccc1 13890494 169335418 /nfs/dbraw/zinc/33/54/18/169335418.db2.gz QCLSYKCZWZYPIX-SREVYHEPSA-N -1 0 180.228 2.377 50 0 in-vitro AEAARM O=C([O-])/C=C\c1ccc(F)c(F)c1 31429747 169335424 /nfs/dbraw/zinc/33/54/24/169335424.db2.gz HXBOHZQZTWAEHJ-RQOWECAXSA-N -1 0 184.141 2.063 50 0 AEAARM O=C([O-])/C=C\c1ccc2c(c1)CCC2 12416473 169335430 /nfs/dbraw/zinc/33/54/30/169335430.db2.gz ZWQQSSDIRQRRNW-ALCCZGGFSA-N -1 0 188.226 2.273 50 0 AEAARM O=C([O-])C1=Cc2ccccc2CCC1 34722070 169335648 /nfs/dbraw/zinc/33/56/48/169335648.db2.gz SMYFCFYOLFKMJF-UHFFFAOYSA-N -1 0 188.226 2.491 50 0 AEAARM O=C([O-])C1=Cc2ccccc2OC=C1 8804330 169335770 /nfs/dbraw/zinc/33/57/70/169335770.db2.gz YUXCMLDLILCXJV-UHFFFAOYSA-N -1 0 188.182 2.061 50 0 in-vitro AEAARM O=C([O-])C1=CCCc2ccccc21 32158105 169335961 /nfs/dbraw/zinc/33/59/61/169335961.db2.gz JNPFDSPGHQBUPF-UHFFFAOYSA-N -1 0 174.199 2.101 50 0 AEAARM O=C([O-])C12CC3CC(CC(C3)C1)C2 122653 169335980 /nfs/dbraw/zinc/33/59/80/169335980.db2.gz JIMXXGFJRDUSRO-UHFFFAOYSA-N -1 0 180.247 2.287 50 0 in-vitro AEAARM O=C([O-])C12CCC(F)(CC1)CC2 39281994 169336006 /nfs/dbraw/zinc/33/60/06/169336006.db2.gz CCOTVPAWNHYJSJ-UHFFFAOYSA-N -1 0 172.199 2.134 50 0 AEAARM O=C([O-])C1=C(Cl)CCCC1 4107728 169336015 /nfs/dbraw/zinc/33/60/15/169336015.db2.gz ZODRKAXSGHOHFF-UHFFFAOYSA-N -1 0 160.600 2.138 50 0 in-vitro AEAARM O=C([O-])C1=CC=CC2=CC=CC=C1C2 39247244 169336057 /nfs/dbraw/zinc/33/60/57/169336057.db2.gz KHZSESRUBOAZIX-UHFFFAOYSA-N -1 0 186.210 2.380 50 0 AEAARM O=C([O-])C12CCCC(CCC1)C2 390881 169336066 /nfs/dbraw/zinc/33/60/66/169336066.db2.gz 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169336354 /nfs/dbraw/zinc/33/63/54/169336354.db2.gz UNGMXQVELCJRIH-UHFFFAOYSA-N -1 0 180.247 2.143 50 0 in-vitro AEAARM O=C([O-])C1C23CC=CCC12CC=CC3 45027847 169336397 /nfs/dbraw/zinc/33/63/97/169336397.db2.gz ACZDUHCCUYHFCA-UHFFFAOYSA-N -1 0 190.242 2.374 50 0 AEAARM O=C([O-])C1CCc2ccccc2CC1 95635391 169336413 /nfs/dbraw/zinc/33/64/13/169336413.db2.gz FGVCREOLYLRJCU-UHFFFAOYSA-N -1 0 190.242 2.266 50 0 in-vitro AEAARM O=C([O-])C1[C@H]2CCCCCC[C@H]12 5201757 169336498 /nfs/dbraw/zinc/33/64/98/169336498.db2.gz XUKCHICEVHGMOO-YUMQZZPRSA-N -1 0 168.236 2.287 50 0 AEAARM O=C([O-])C1CCC(C(F)F)CC1 95348242 169336585 /nfs/dbraw/zinc/33/65/85/169336585.db2.gz YYQCHCJHDZCDSW-UHFFFAOYSA-N -1 0 178.178 2.143 50 0 AEAARM O=C([O-])C1CCC(n2cccc2)CC1 37472056 169336702 /nfs/dbraw/zinc/33/67/02/169336702.db2.gz HYPDLRNSCDDDIH-UHFFFAOYSA-N -1 0 193.246 2.304 50 0 in-vitro AEAARM O=C([O-])C1CC2(CCCCC2)C1 83166238 169336713 /nfs/dbraw/zinc/33/67/13/169336713.db2.gz OWTIIAGNMRDTCU-UHFFFAOYSA-N -1 0 168.236 2.432 50 0 in-vitro AEAARM O=C([O-])C1CC2(CCCC2)C1 83165637 169336740 /nfs/dbraw/zinc/33/67/40/169336740.db2.gz FEWWZRASPPGKAN-UHFFFAOYSA-N -1 0 154.209 2.041 50 0 in-vitro AEAARM O=C([O-])C1CC(c2ccc(F)cc2)C1 47843964 169336743 /nfs/dbraw/zinc/33/67/43/169336743.db2.gz FEVYXDFIUWVWRC-UHFFFAOYSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=C([O-])C1[C@@H]2CCCCCC[C@@H]12 5201759 169336766 /nfs/dbraw/zinc/33/67/66/169336766.db2.gz XUKCHICEVHGMOO-HTQZYQBOSA-N -1 0 168.236 2.287 50 0 AEAARM O=C([O-])C1C[C@H]2CC(F)(F)C[C@@H]2C1 95835545 169336794 /nfs/dbraw/zinc/33/67/94/169336794.db2.gz IGXNQYGTWBASGP-BQBZGAKWSA-N -1 0 190.189 2.143 50 0 in-vitro AEAARM O=C([O-])C1C[C@@H]2CC(F)(F)C[C@H]2C1 95835549 169336815 /nfs/dbraw/zinc/33/68/15/169336815.db2.gz IGXNQYGTWBASGP-RNFRBKRXSA-N -1 0 190.189 2.143 50 0 in-vitro AEAARM O=C([O-])C1CCC2(CCC2)CC1 44138826 169336816 /nfs/dbraw/zinc/33/68/16/169336816.db2.gz HWXCQNVQAKNSHJ-UHFFFAOYSA-N -1 0 168.236 2.432 50 0 in-vitro AEAARM O=C([O-])C1CC(c2ccccc2)C1 1845020 169336822 /nfs/dbraw/zinc/33/68/22/169336822.db2.gz KOSJHQBPJQYNTB-UHFFFAOYSA-N -1 0 176.215 2.265 50 0 in-vitro AEAARM O=C([O-])C1CC(c2cccc(F)c2)C1 47844029 169336875 /nfs/dbraw/zinc/33/68/75/169336875.db2.gz KZKUSODPOMRZBK-UHFFFAOYSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=C([O-])C1CCC2(CC1)CC2 44138822 169336908 /nfs/dbraw/zinc/33/69/08/169336908.db2.gz WSLJLPGZOGZIOK-UHFFFAOYSA-N -1 0 154.209 2.041 50 0 in-vitro AEAARM O=C([O-])C1CCCCCC1 4102331 169337018 /nfs/dbraw/zinc/33/70/18/169337018.db2.gz VZFUCHSFHOYXIS-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 in-vitro AEAARM O=C([O-])CCCCCC(=O)C1CC1 2378782 169337027 /nfs/dbraw/zinc/33/70/27/169337027.db2.gz TXAAUKKBIMJGHY-UHFFFAOYSA-N -1 0 184.235 2.001 50 0 AEAARM O=C([O-])CCCOc1cccc(F)c1 6678582 169337074 /nfs/dbraw/zinc/33/70/74/169337074.db2.gz IWYAMFRULTXSGV-UHFFFAOYSA-N -1 0 198.193 2.069 50 0 in-vitro AEAARM O=C([O-])CCCC(=O)C1CCCC1 2378770 169337094 /nfs/dbraw/zinc/33/70/94/169337094.db2.gz DRLJGCXABGDQMI-UHFFFAOYSA-N -1 0 184.235 2.001 50 0 AEAARM O=C([O-])CCCc1cccc(F)c1 34407856 169337123 /nfs/dbraw/zinc/33/71/23/169337123.db2.gz SFUDEIQDDYJRKV-UHFFFAOYSA-N -1 0 182.194 2.233 50 0 AEAARM O=C([O-])CCCC(=O)c1cccs1 1596552 169337125 /nfs/dbraw/zinc/33/71/25/169337125.db2.gz GSQMRVFOHNXKOR-UHFFFAOYSA-N -1 0 198.243 2.186 50 0 in-vitro AEAARM O=C([O-])CCCc1ccsc1 43209715 169337141 /nfs/dbraw/zinc/33/71/41/169337141.db2.gz QICKSFILIHOSPO-UHFFFAOYSA-N -1 0 170.233 2.155 50 0 AEAARM O=C([O-])CCCCCC(=O)C1CCC1 2378777 169337178 /nfs/dbraw/zinc/33/71/78/169337178.db2.gz GPEPRRMJQZGFFB-UHFFFAOYSA-N -1 0 198.262 2.391 50 0 AEAARM O=C([O-])CCCCc1ccc(O)cc1 2526459 169337181 /nfs/dbraw/zinc/33/71/81/169337181.db2.gz YSSJQFONKASLKM-UHFFFAOYSA-N -1 0 194.230 2.190 50 0 AEAARM O=C([O-])CCCC(=O)c1ccccc1 132802 169337191 /nfs/dbraw/zinc/33/71/91/169337191.db2.gz SHKWSBAVRQZYLE-UHFFFAOYSA-N -1 0 192.214 2.124 50 0 in-vitro AEAARM O=C([O-])CCCCOc1ccccc1 1732847 169337220 /nfs/dbraw/zinc/33/72/20/169337220.db2.gz YYEBMOCMHWICRI-UHFFFAOYSA-N -1 0 194.230 2.320 50 0 in-vitro AEAARM O=C([O-])CCCCCCCCCO 1529517 169337248 /nfs/dbraw/zinc/33/72/48/169337248.db2.gz YJCJVMMDTBEITC-UHFFFAOYSA-N -1 0 188.267 2.184 50 0 biogenic,in-vitro AEAARM O=C([O-])CCCCc1ccccc1 1692494 169337251 /nfs/dbraw/zinc/33/72/51/169337251.db2.gz BYHDDXPKOZIZRV-UHFFFAOYSA-N -1 0 178.231 2.484 50 0 in-man,metabolite AEAARM O=C([O-])CCCCC(F)(F)F 2581446 169337348 /nfs/dbraw/zinc/33/73/48/169337348.db2.gz JJLBUHXIKHYZIX-UHFFFAOYSA-N -1 0 170.130 2.194 50 0 AEAARM O=C([O-])CCCc1ccccc1 56568 169337362 /nfs/dbraw/zinc/33/73/62/169337362.db2.gz OBKXEAXTFZPCHS-UHFFFAOYSA-N -1 0 164.204 2.094 50 0 endogenous,fda AEAARM O=C([O-])CCCOc1ccc(F)cc1 11863861 169337438 /nfs/dbraw/zinc/33/74/38/169337438.db2.gz NOAUECWRUPGSOJ-UHFFFAOYSA-N -1 0 198.193 2.069 50 0 in-vitro AEAARM O=C([O-])CCCc1ccccc1F 34571970 169337440 /nfs/dbraw/zinc/33/74/40/169337440.db2.gz BFPNQUKYBZXOSL-UHFFFAOYSA-N -1 0 182.194 2.233 50 0 in-vitro AEAARM O=C([O-])CCCCC(=O)C1CCC1 2378776 169337498 /nfs/dbraw/zinc/33/74/98/169337498.db2.gz NIRYFHPBAWKZBA-UHFFFAOYSA-N -1 0 184.235 2.001 50 0 AEAARM O=C([O-])CCCCCn1cccc1 22172782 169337550 /nfs/dbraw/zinc/33/75/50/169337550.db2.gz UQMFXYIEZCNINN-UHFFFAOYSA-N -1 0 181.235 2.133 50 0 AEAARM O=C([O-])CCCc1ccc(F)cc1 1602066 169337561 /nfs/dbraw/zinc/33/75/61/169337561.db2.gz XVQYBBYOYJXQBF-UHFFFAOYSA-N -1 0 182.194 2.233 50 0 in-vitro AEAARM O=C([O-])CCCOc1ccccc1F 4992793 169337716 /nfs/dbraw/zinc/33/77/16/169337716.db2.gz IDSIMWLXSYHZKA-UHFFFAOYSA-N -1 0 198.193 2.069 50 0 in-vitro AEAARM O=C([O-])CCCC(=O)C1CCCCC1 17002046 169337763 /nfs/dbraw/zinc/33/77/63/169337763.db2.gz FEHBUZYBKUOFIA-UHFFFAOYSA-N -1 0 198.262 2.391 50 0 AEAARM O=C([O-])CCC1CCCCC1 388386 169337799 /nfs/dbraw/zinc/33/77/99/169337799.db2.gz HJZLEGIHUQOJBA-UHFFFAOYSA-N -1 0 156.225 2.432 50 0 in-vivo AEAARM O=C([O-])CCCCC(=O)C1CCCC1 2378771 169337804 /nfs/dbraw/zinc/33/78/04/169337804.db2.gz IMEXAZLWJSUWAX-UHFFFAOYSA-N -1 0 198.262 2.391 50 0 AEAARM O=C([O-])CCCc1cccs1 404469 169337823 /nfs/dbraw/zinc/33/78/23/169337823.db2.gz VYTXLSQVYGNWLV-UHFFFAOYSA-N -1 0 170.233 2.155 50 0 in-vivo AEAARM O=C([O-])CCCOCc1ccccc1 2379627 169337840 /nfs/dbraw/zinc/33/78/40/169337840.db2.gz CXEFZVVLTJQWBF-UHFFFAOYSA-N -1 0 194.230 2.068 50 0 in-vitro AEAARM O=C([O-])CCCC1CCCC1 34850007 169337843 /nfs/dbraw/zinc/33/78/43/169337843.db2.gz YIDKMWJJCIUSPI-UHFFFAOYSA-N -1 0 156.225 2.432 50 0 in-vitro AEAARM O=C([O-])CCCCc1cccc(O)c1 14504288 169337870 /nfs/dbraw/zinc/33/78/70/169337870.db2.gz CMLIEOOXQFWANJ-UHFFFAOYSA-N -1 0 194.230 2.190 50 0 endogenous,in-man AEAARM O=C([O-])CCC1CCCC1 404344 169337884 /nfs/dbraw/zinc/33/78/84/169337884.db2.gz ZRPLANDPDWYOMZ-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 in-vitro AEAARM O=C([O-])CCSc1ccccc1 82300 169338007 /nfs/dbraw/zinc/33/80/07/169338007.db2.gz IGPROYLOGZTOAM-UHFFFAOYSA-N -1 0 182.244 2.253 50 0 in-vitro AEAARM O=C([O-])CCSC1CCCC1 19505401 169338411 /nfs/dbraw/zinc/33/84/11/169338411.db2.gz QUPXQROMKUPCMK-UHFFFAOYSA-N -1 0 174.265 2.137 50 0 in-vitro AEAARM O=C([O-])CCNc1ccc(Cl)cc1 81406 169338536 /nfs/dbraw/zinc/33/85/36/169338536.db2.gz YQOYIDOVKCGQTJ-UHFFFAOYSA-N -1 0 199.637 2.227 50 0 AEAARM O=C([O-])CCNc1ccccc1Cl 4293907 169338646 /nfs/dbraw/zinc/33/86/46/169338646.db2.gz IFEQXLURIGIJNK-UHFFFAOYSA-N -1 0 199.637 2.227 50 0 AEAARM O=C([O-])CCSCc1ccccc1 1687362 169338666 /nfs/dbraw/zinc/33/86/66/169338666.db2.gz NDBNSZKHDMXOJE-UHFFFAOYSA-N -1 0 196.271 2.395 50 0 in-vitro AEAARM O=C([O-])CC[C@@H]1CNc2ccccc21 12956244 169338895 /nfs/dbraw/zinc/33/88/95/169338895.db2.gz RTQBHGZHDQGEOT-MRVPVSSYSA-N -1 0 191.230 2.061 50 0 AEAARM O=C([O-])CCc1ccccc1Cl 334879 169338910 /nfs/dbraw/zinc/33/89/10/169338910.db2.gz KZMDFTFGWIVSNQ-UHFFFAOYSA-N -1 0 184.622 2.357 50 0 in-vitro AEAARM O=C([O-])CCc1ccc2c(c1)CCC2 9280482 169338917 /nfs/dbraw/zinc/33/89/17/169338917.db2.gz RYDLHBJFDFGPNP-UHFFFAOYSA-N -1 0 190.242 2.193 50 0 AEAARM 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in-vitro AEAARM O=C([O-])Cc1ccc(Cl)s1 3750852 171010546 /nfs/dbraw/zinc/01/05/46/171010546.db2.gz QAHATWMAZYFBSC-UHFFFAOYSA-N -1 0 176.624 2.029 50 0 in-vitro AEAARM O=C([O-])c1cccc(-c2cnco2)c1 4200683 171010922 /nfs/dbraw/zinc/01/09/22/171010922.db2.gz GDGXRJDVOKNSCX-UHFFFAOYSA-N -1 0 189.170 2.040 50 0 AEAARM O=C([O-])C=C1C2CC3CC(C2)CC1C3 4021956 171011267 /nfs/dbraw/zinc/01/12/67/171011267.db2.gz WBWYSPVZLQQIAX-UHFFFAOYSA-N -1 0 192.258 2.454 50 0 in-vitro AEAARM O=C([O-])c1nsc(Cl)c1Cl 4254536 171011688 /nfs/dbraw/zinc/01/16/88/171011688.db2.gz ZFEHQZVNKOESSZ-UHFFFAOYSA-N -1 0 198.030 2.148 50 0 in-vitro AEAARM O=C([O-])c1scc2c1CCCC2 4277296 171012013 /nfs/dbraw/zinc/01/20/13/171012013.db2.gz ZBNTUDLPJCXPNF-UHFFFAOYSA-N -1 0 182.244 2.325 50 0 in-vitro AEAARM O=C([O-])c1ccc2c(c1)CCCC2 4219010 171012120 /nfs/dbraw/zinc/01/21/20/171012120.db2.gz RSWXAGBBPCRION-UHFFFAOYSA-N -1 0 176.215 2.264 50 0 in-vitro AEAARM CCC1(C(=O)[O-])CCCCC1 4458643 171012751 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in-vitro AEAARM S=c1nc(-c2ccccc2)[n-]o1 6252511 171019903 /nfs/dbraw/zinc/01/99/03/171019903.db2.gz KLUJJBZDBBYZEJ-UHFFFAOYSA-N -1 0 178.216 2.025 50 0 AEAARM [O-]c1c(Cl)ccc(O)c1Cl 6091756 171019948 /nfs/dbraw/zinc/01/99/48/171019948.db2.gz FZIBSPRUZZLSGL-UHFFFAOYSA-N -1 0 179.002 2.405 50 0 in-vitro AEAARM CCNc1ccc(C)cc1C(=O)[O-] 8703071 171022157 /nfs/dbraw/zinc/02/21/57/171022157.db2.gz BBEOAXDWSOBKMN-UHFFFAOYSA-N -1 0 179.219 2.125 50 0 in-vitro AEAARM CNc1ccc(Cl)cc1C(=O)[O-] 8731268 171022184 /nfs/dbraw/zinc/02/21/84/171022184.db2.gz YZFWLQHILRFUTJ-UHFFFAOYSA-N -1 0 185.610 2.080 50 0 AEAARM O=C([O-])C1(c2ccccc2Cl)CC1 9280434 171022904 /nfs/dbraw/zinc/02/29/04/171022904.db2.gz CODFVANRHMDSSS-UHFFFAOYSA-N -1 0 196.633 2.456 50 0 in-vitro AEAARM O=C([O-])C1(c2cccc(Cl)c2)CC1 9280433 171023040 /nfs/dbraw/zinc/02/30/40/171023040.db2.gz QUIQAEWPDRXLFW-UHFFFAOYSA-N -1 0 196.633 2.456 50 0 in-vitro AEAARM O=C([O-])c1ccn(C2CCCCC2)n1 11920477 171024328 /nfs/dbraw/zinc/02/43/28/171024328.db2.gz MTOAXJFDFRWWSF-UHFFFAOYSA-N -1 0 194.234 2.087 50 0 in-vitro AEAARM Cc1ccccc1C[C@@H](C)C(=O)[O-] 11976438 171024725 /nfs/dbraw/zinc/02/47/25/171024725.db2.gz YORRXZKLVDDEGM-SECBINFHSA-N -1 0 178.231 2.258 50 0 AEAARM CC(C)c1cccc(OCC(=O)[O-])c1 11863600 171024829 /nfs/dbraw/zinc/02/48/29/171024829.db2.gz WXLGLXXOGLYPMX-UHFFFAOYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM Cc1ccccc1C[C@H](C)C(=O)[O-] 11976431 171024976 /nfs/dbraw/zinc/02/49/76/171024976.db2.gz YORRXZKLVDDEGM-VIFPVBQESA-N -1 0 178.231 2.258 50 0 AEAARM O=C([O-])C1(C(F)(F)F)CCCC1 12359146 171025215 /nfs/dbraw/zinc/02/52/15/171025215.db2.gz DGQRYPPBAJNZFZ-UHFFFAOYSA-N -1 0 182.141 2.194 50 0 in-vitro AEAARM O=C([O-])Cc1cc2ccccc2o1 12505341 171025313 /nfs/dbraw/zinc/02/53/13/171025313.db2.gz ZYIXXVCNAOYWQA-UHFFFAOYSA-N -1 0 176.171 2.060 50 0 in-vitro AEAARM [O-]c1c(F)cc(Cl)cc1F 12359198 171025378 /nfs/dbraw/zinc/02/53/78/171025378.db2.gz BVXYFECYLILSJV-UHFFFAOYSA-N -1 0 164.538 2.324 50 0 in-vitro AEAARM O=C([O-])Cc1cc(F)ccc1Cl 12359292 171025718 /nfs/dbraw/zinc/02/57/18/171025718.db2.gz VFUKAVLGRHSSPG-UHFFFAOYSA-N -1 0 188.585 2.106 50 0 in-vitro AEAARM O=C([O-])C1(c2ccc(F)cc2)CCC1 12505714 171026452 /nfs/dbraw/zinc/02/64/52/171026452.db2.gz DLRUUSGLTWPTQG-UHFFFAOYSA-N -1 0 194.205 2.332 50 0 in-vitro AEAARM O=C([O-])C1(c2cccc(F)c2)CCC1 12505715 171026738 /nfs/dbraw/zinc/02/67/38/171026738.db2.gz AHZJCDUFTPVPFM-UHFFFAOYSA-N -1 0 194.205 2.332 50 0 in-vitro AEAARM Nc1ccc2[n-]c(=S)oc2c1 15442545 171029953 /nfs/dbraw/zinc/02/99/53/171029953.db2.gz SARIJQZTDPNQMQ-UHFFFAOYSA-N -1 0 166.205 2.073 50 0 in-vitro AEAARM O=C([O-])CCC(F)(F)C(F)(F)F 16159852 171030199 /nfs/dbraw/zinc/03/01/99/171030199.db2.gz HHSIXPRDVJARSI-UHFFFAOYSA-N -1 0 192.083 2.049 50 0 in-vitro AEAARM O=C([O-])c1ccccc1-c1ccncc1 16124551 171030590 /nfs/dbraw/zinc/03/05/90/171030590.db2.gz GZUBBCPCJHBRDY-UHFFFAOYSA-N -1 0 199.209 2.447 50 0 AEAARM O=C([O-])c1ccc2cccc(F)c2n1 19088406 171033430 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2.002 50 0 in-vitro AEAARM [S-]c1ccc2c(c1)OCCCO2 20268013 171038037 /nfs/dbraw/zinc/03/80/37/171038037.db2.gz XBLKRYDMZYKNFI-UHFFFAOYSA-N -1 0 182.244 2.137 50 0 AEAARM O=C([O-])c1ncsc1-c1ccco1 20357800 171038422 /nfs/dbraw/zinc/03/84/22/171038422.db2.gz APOQJKDBGXKQTM-UHFFFAOYSA-N -1 0 195.199 2.101 50 0 AEAARM Cc1ccc2[nH]cc(C(=O)[O-])c2c1 20269196 171038458 /nfs/dbraw/zinc/03/84/58/171038458.db2.gz TZNAHYKFVSHGDA-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM O=C([O-])c1ccnc(-c2ccco2)c1 20357746 171038609 /nfs/dbraw/zinc/03/86/09/171038609.db2.gz RDJBDQGUVODXPZ-UHFFFAOYSA-N -1 0 189.170 2.040 50 0 AEAARM O=c1[nH]c(=S)[n-]c2ccsc12 20281538 171038841 /nfs/dbraw/zinc/03/88/41/171038841.db2.gz SZDUJHZOLZGLMV-UHFFFAOYSA-N -1 0 184.245 2.059 50 0 AEAARM O=C([O-])c1cccc(-c2ccco2)n1 20357745 171038987 /nfs/dbraw/zinc/03/89/87/171038987.db2.gz UKRLGBKUWXGDFM-UHFFFAOYSA-N -1 0 189.170 2.040 50 0 AEAARM Nc1c(C(=O)[O-])ccc2ccccc12 20475938 171039274 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AEAARM COc1ccccc1C(C)(C)C(=O)[O-] 31773342 171049229 /nfs/dbraw/zinc/04/92/29/171049229.db2.gz IZBKHGFHJGMWGV-UHFFFAOYSA-N -1 0 194.230 2.057 50 0 in-vitro AEAARM Cc1ccccc1[C@@H]1C[C@H]1C(=O)[O-] 31829268 171049482 /nfs/dbraw/zinc/04/94/82/171049482.db2.gz JLTWVSDENGCCEJ-VHSXEESVSA-N -1 0 176.215 2.183 50 0 in-vitro AEAARM O=C([O-])c1nc(Cl)sc1Cl 31772046 171049656 /nfs/dbraw/zinc/04/96/56/171049656.db2.gz YECAGDHSLDVMAG-UHFFFAOYSA-N -1 0 198.030 2.148 50 0 in-vitro AEAARM O=C([O-])c1ccccc1-c1ccccn1 31997355 171049711 /nfs/dbraw/zinc/04/97/11/171049711.db2.gz KTSUSQZZJTZSFA-UHFFFAOYSA-N -1 0 199.209 2.447 50 0 in-vitro AEAARM C=Cc1ccccc1C(=O)[O-] 33506137 171051255 /nfs/dbraw/zinc/05/12/55/171051255.db2.gz XUDBVJCTLZTSDC-UHFFFAOYSA-N -1 0 148.161 2.028 50 0 AEAARM CC(=O)CCCCCCC(=O)[O-] 33822344 171051551 /nfs/dbraw/zinc/05/15/51/171051551.db2.gz KNPGTJGXMGNBAY-UHFFFAOYSA-N -1 0 172.224 2.001 50 0 in-vitro AEAARM O=C([O-])C[C@H]1CCc2ccccc2C1 34061117 171051985 /nfs/dbraw/zinc/05/19/85/171051985.db2.gz NDIOUAVQWJEYHA-VIFPVBQESA-N -1 0 190.242 2.266 50 0 in-vitro AEAARM O=C([O-])/C(Cl)=C\c1ccccc1 33846515 171052184 /nfs/dbraw/zinc/05/21/84/171052184.db2.gz IWZNLKUVIIFUOG-SOFGYWHQSA-N -1 0 182.606 2.351 50 0 AEAARM O=C([O-])/C(Cl)=C/c1ccccc1 33846516 171052551 /nfs/dbraw/zinc/05/25/51/171052551.db2.gz IWZNLKUVIIFUOG-VURMDHGXSA-N -1 0 182.606 2.351 50 0 in-vitro AEAARM O=C([O-])C[C@@H]1CCc2ccccc2C1 34076211 171052808 /nfs/dbraw/zinc/05/28/08/171052808.db2.gz NDIOUAVQWJEYHA-SECBINFHSA-N -1 0 190.242 2.266 50 0 in-vitro AEAARM O=C([O-])[C@]1(c2ccccc2)CC1(F)F 34116117 171052991 /nfs/dbraw/zinc/05/29/91/171052991.db2.gz QXRNDRDZDULUAG-SECBINFHSA-N -1 0 198.168 2.048 50 0 in-vitro AEAARM O=C([O-])[C@@]1(c2ccccc2)CC1(F)F 34116116 171053128 /nfs/dbraw/zinc/05/31/28/171053128.db2.gz QXRNDRDZDULUAG-VIFPVBQESA-N -1 0 198.168 2.048 50 0 in-vitro AEAARM O=C([O-])c1ccc2c(c1)CCC=C2 34179655 171054054 /nfs/dbraw/zinc/05/40/54/171054054.db2.gz PPNYJZJSGMBUPH-UHFFFAOYSA-N -1 0 174.199 2.344 50 0 in-vitro AEAARM CC(C)c1cccc(CC(=O)[O-])c1 34405640 171054502 /nfs/dbraw/zinc/05/45/02/171054502.db2.gz HKHSMVNJOVGOCD-UHFFFAOYSA-N -1 0 178.231 2.437 50 0 in-vitro AEAARM O=C([O-])C1(c2c(F)cccc2F)CC1 34425086 171054527 /nfs/dbraw/zinc/05/45/27/171054527.db2.gz QRGUMJCPHNBRHI-UHFFFAOYSA-N -1 0 198.168 2.081 50 0 AEAARM O=C([O-])c1cccc(C(F)F)c1 34302449 171054633 /nfs/dbraw/zinc/05/46/33/171054633.db2.gz LIACRDFNWIGRCX-UHFFFAOYSA-N -1 0 172.130 2.322 50 0 in-vitro AEAARM O=C([O-])C/C=C/c1ccccc1F 34402276 171055013 /nfs/dbraw/zinc/05/50/13/171055013.db2.gz PIEZMEORTPFVES-HWKANZROSA-N -1 0 180.178 2.314 50 0 AEAARM O=C([O-])C1(Cc2ccc(F)cc2)CC1 34425090 171055116 /nfs/dbraw/zinc/05/51/16/171055116.db2.gz JESFUYHNUATMNP-UHFFFAOYSA-N -1 0 194.205 2.233 50 0 in-vitro AEAARM O=C([O-])C/C=C/c1cccc(F)c1 34402277 171055140 /nfs/dbraw/zinc/05/51/40/171055140.db2.gz DKMPQUMKZCYVKU-DUXPYHPUSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM O=C([O-])c1sccc1OC(F)F 34541803 171056606 /nfs/dbraw/zinc/05/66/06/171056606.db2.gz ACQJRBMWSRPAPD-UHFFFAOYSA-N -1 0 194.158 2.048 50 0 in-vitro AEAARM O=C([O-])C1(Cc2ccccc2)CCC1 34625656 171056713 /nfs/dbraw/zinc/05/67/13/171056713.db2.gz HMKZTNDNIPVLQW-UHFFFAOYSA-N -1 0 190.242 2.484 50 0 in-vitro AEAARM O=C([O-])c1cccn1C1CCCC1 35431437 171059406 /nfs/dbraw/zinc/05/94/06/171059406.db2.gz RCPPLDGZLGPBIJ-UHFFFAOYSA-N -1 0 179.219 2.301 50 0 in-vitro AEAARM O=C([O-])c1ncc(-c2cccs2)o1 36156998 171059623 /nfs/dbraw/zinc/05/96/23/171059623.db2.gz VZYKOVDKEXMHRD-UHFFFAOYSA-N -1 0 195.199 2.101 50 0 AEAARM CN(C)c1ccc(C(=O)[O-])c(Cl)c1 36532964 171061341 /nfs/dbraw/zinc/06/13/41/171061341.db2.gz ZDUUBBRIAMRINP-UHFFFAOYSA-N -1 0 199.637 2.104 50 0 AEAARM Fc1cc(F)c([S-])cc1F 36533048 171061375 /nfs/dbraw/zinc/06/13/75/171061375.db2.gz ODVDATKZUNPWNS-UHFFFAOYSA-N -1 0 164.151 2.393 50 0 AEAARM [O-]c1c(F)cc(F)cc1Cl 36533684 171061417 /nfs/dbraw/zinc/06/14/17/171061417.db2.gz BIMMYORCXVUELS-UHFFFAOYSA-N -1 0 164.538 2.324 50 0 in-vitro AEAARM O=C([O-])C1(CCc2ccccc2)CC1 71482986 171065869 /nfs/dbraw/zinc/06/58/69/171065869.db2.gz JXAWJBQQLYHPDJ-UHFFFAOYSA-N -1 0 190.242 2.484 50 0 AEAARM O=C([O-])c1ccc2cc[nH]c2c1F 38276425 171068861 /nfs/dbraw/zinc/06/88/61/171068861.db2.gz LJUIVYSSKFZMBU-UHFFFAOYSA-N -1 0 179.150 2.005 50 0 AEAARM O=C([O-])c1sccc1C1CC1 38338201 171069481 /nfs/dbraw/zinc/06/94/81/171069481.db2.gz WGKWJMSBCFTXSQ-UHFFFAOYSA-N -1 0 168.217 2.324 50 0 in-vitro AEAARM O=C([O-])c1ccc2cc(F)ccc2n1 38545756 171070123 /nfs/dbraw/zinc/07/01/23/171070123.db2.gz LNRMNYOWYGXFBK-UHFFFAOYSA-N -1 0 191.161 2.072 50 0 in-vitro AEAARM O=C([O-])C/C=C/c1ccc(F)cc1 38760853 171070231 /nfs/dbraw/zinc/07/02/31/171070231.db2.gz QAGIVIOMWOTHEP-OWOJBTEDSA-N -1 0 180.178 2.314 50 0 in-vitro AEAARM [O-]c1c(Cl)ccnc1Cl 39089078 171074374 /nfs/dbraw/zinc/07/43/74/171074374.db2.gz PXOFHOTWOPWWMA-UHFFFAOYSA-N -1 0 163.991 2.094 50 0 in-vitro AEAARM [O-]c1c(Cl)ccc(F)c1F 39125751 171076166 /nfs/dbraw/zinc/07/61/66/171076166.db2.gz LFTQGYACSLFIRK-UHFFFAOYSA-N -1 0 164.538 2.324 50 0 AEAARM O=C([O-])CC1=Cc2ccccc2C1 39236538 171077539 /nfs/dbraw/zinc/07/75/39/171077539.db2.gz DOVZNFSFVOYBQF-UHFFFAOYSA-N -1 0 174.199 2.101 50 0 AEAARM O=C([O-])c1sc(Cl)nc1Cl 39208386 171077670 /nfs/dbraw/zinc/07/76/70/171077670.db2.gz AMEPJXXVIJZMJL-UHFFFAOYSA-N -1 0 198.030 2.148 50 0 in-vitro AEAARM O=C([O-])c1cccc2ccoc12 39593455 171079286 /nfs/dbraw/zinc/07/92/86/171079286.db2.gz QMHILIQFOBNARN-UHFFFAOYSA-N -1 0 162.144 2.131 50 0 in-vitro AEAARM O=C([O-])c1cccc2occc12 40448860 171081146 /nfs/dbraw/zinc/08/11/46/171081146.db2.gz WFAPIZKLEVLUMX-UHFFFAOYSA-N -1 0 162.144 2.131 50 0 in-vitro AEAARM O=C([O-])C[C@@H]1CCc2ccc(F)cc21 41206600 171083210 /nfs/dbraw/zinc/08/32/10/171083210.db2.gz LHUYQQXFPZPNDL-QMMMGPOBSA-N -1 0 194.205 2.330 50 0 in-vitro AEAARM O=C([O-])C[C@H]1CCc2ccc(F)cc21 41206601 171083362 /nfs/dbraw/zinc/08/33/62/171083362.db2.gz 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LJQYQWOPXLPHDV-UHFFFAOYSA-N -1 0 191.161 2.072 50 0 in-vitro AEAARM O=C([O-])c1cc(C(F)F)ccc1F 213442891 344381248 /nfs/dbraw/zinc/38/12/48/344381248.db2.gz YCFJDWIZTPHHRJ-UHFFFAOYSA-N -1 0 190.120 2.462 50 0 in-vitro AEAARM CC[C@@H]1CCC[C@]1(C)C(=O)[O-] 218135584 344409909 /nfs/dbraw/zinc/40/99/09/344409909.db2.gz YIRGPSLDJHOWJT-APPZFPTMSA-N -1 0 156.225 2.287 50 0 AEAARM C[C@@H]1CCC[C@@H]([C@@H](F)C(=O)[O-])C1 224634058 344471428 /nfs/dbraw/zinc/47/14/28/344471428.db2.gz JJBXTLYMUAZMTR-BWZBUEFSSA-N -1 0 174.215 2.235 50 0 AEAARM O=C([O-])c1cccc2cccc(O)c12 32209210 190610496 /nfs/dbraw/zinc/61/04/96/190610496.db2.gz SHOOSJLGRQTMFC-UHFFFAOYSA-N -1 0 188.182 2.244 50 0 AEAARM [O-]c1ccc(Cl)nc1C(F)(F)F 238717838 344821649 /nfs/dbraw/zinc/82/16/49/344821649.db2.gz XUHTYBBJIFJXPE-UHFFFAOYSA-N -1 0 197.543 2.459 50 0 AEAARM CC(C)(C)[C@@H](C(=O)[O-])n1cccc1 5383697 207350636 /nfs/dbraw/zinc/35/06/36/207350636.db2.gz RALVPYYBKMOWSL-MRVPVSSYSA-N -1 0 181.235 2.160 50 0 AEAARM CC(C)O[C@H](C(=O)[O-])c1ccccc1 5456630 207350949 /nfs/dbraw/zinc/35/09/49/207350949.db2.gz JWSLLZBWSRRXGC-JTQLQIEISA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM O=C([O-])c1ccc2ccoc2c1 5428878 207351298 /nfs/dbraw/zinc/35/12/98/207351298.db2.gz RVDHGRQELZPGCO-UHFFFAOYSA-N -1 0 162.144 2.131 50 0 in-vitro AEAARM O=C([O-])C[C@@]12CCCC[C@@H]1C2(F)F 390822067 346573073 /nfs/dbraw/zinc/57/30/73/346573073.db2.gz ZPDWLFIKKTUVNJ-XPUUQOCRSA-N -1 0 190.189 2.287 50 0 AEAARM Nc1cc(O)c2ccsc2c1 601014766 346919290 /nfs/dbraw/zinc/91/92/90/346919290.db2.gz DBDRPDMGMJCVDW-UHFFFAOYSA-N -1 0 165.217 2.189 50 0 AEAARM CC(C)C[C@@H](C(=O)[O-])c1ccncc1 83982698 351648348 /nfs/dbraw/zinc/64/83/48/351648348.db2.gz CGXUWRZZTADXGU-SNVBAGLBSA-N -1 0 193.246 2.296 50 0 AEAARM CC(C)C[C@H](C(=O)[O-])c1ccncc1 83982697 351648468 /nfs/dbraw/zinc/64/84/68/351648468.db2.gz CGXUWRZZTADXGU-JTQLQIEISA-N -1 0 193.246 2.296 50 0 AEAARM O=C([O-])c1ccccc1OCC1CC1 20080315 229143012 /nfs/dbraw/zinc/14/30/12/229143012.db2.gz NZFRVQDXLBTTLZ-UHFFFAOYSA-N -1 0 192.214 2.174 50 0 in-vitro AEAARM O=C([O-])C1(c2ccccc2F)CCC1 49671875 229143939 /nfs/dbraw/zinc/14/39/39/229143939.db2.gz SUVDKDZUAMNVGY-UHFFFAOYSA-N -1 0 194.205 2.332 50 0 in-vitro AEAARM CCCCCCC(=O)[O-] 1577199 325595440 /nfs/dbraw/zinc/59/54/40/325595440.db2.gz MNWFXJYAOYHMED-UHFFFAOYSA-N -1 0 130.187 2.041 50 0 endogenous,investigational AEAARM O=C([O-])[C@H]1Cc2c(Cl)cccc21 38434405 325600731 /nfs/dbraw/zinc/60/07/31/325600731.db2.gz HICLKCKBGFUQCW-ZETCQYMHSA-N -1 0 182.606 2.064 50 0 AEAARM O=C([O-])CC(F)(F)c1ccccc1 84305721 325609226 /nfs/dbraw/zinc/60/92/26/325609226.db2.gz RQWQHUMEKKWWMN-UHFFFAOYSA-N -1 0 186.157 2.253 50 0 AEAARM O=C([O-])[C@H]1CC[C@@H]1c1ccc(F)cc1 87925057 325611581 /nfs/dbraw/zinc/61/15/81/325611581.db2.gz MABRDUWQBLUQEV-ZJUUUORDSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=C([O-])[C@@H]1CC[C@H]1c1ccc(F)cc1 87925058 325611811 /nfs/dbraw/zinc/61/18/11/325611811.db2.gz MABRDUWQBLUQEV-VHSXEESVSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=C([O-])c1cncc(C2CCC2)c1 107458922 325620121 /nfs/dbraw/zinc/62/01/21/325620121.db2.gz KYQQJCKOZBZUBO-UHFFFAOYSA-N -1 0 177.203 2.047 50 0 AEAARM O=C([O-])c1cscc1C(F)(F)F 166233541 325625768 /nfs/dbraw/zinc/62/57/68/325625768.db2.gz VSTOPVQRSBFSLL-UHFFFAOYSA-N -1 0 196.149 2.465 50 0 AEAARM C[Si](C)(C)C1(C(=O)[O-])CCC1 169829305 325626466 /nfs/dbraw/zinc/62/64/66/325626466.db2.gz XCHUYTDRQVQVNO-UHFFFAOYSA-N -1 0 172.300 2.334 50 0 AEAARM O=C([O-])c1ccc(C2CCC2)cn1 238643181 325632939 /nfs/dbraw/zinc/63/29/39/325632939.db2.gz HBLISNTZPIHYOS-UHFFFAOYSA-N -1 0 177.203 2.047 50 0 AEAARM CSc1cc(C(=O)[O-])c(C)o1 521398282 325645157 /nfs/dbraw/zinc/64/51/57/325645157.db2.gz KDQYOLZLBCIXTQ-UHFFFAOYSA-N -1 0 172.205 2.008 50 0 AEAARM O=C([O-])[C@@H]1CCC[C@@H]2C[C@@H]2CC1 536953090 325669119 /nfs/dbraw/zinc/66/91/19/325669119.db2.gz UBZUPTPVECHPTR-HLTSFMKQSA-N -1 0 168.236 2.287 50 0 AEAARM CC[C@H]1CCC[C@]1(C)C(=O)[O-] 536955431 325670658 /nfs/dbraw/zinc/67/06/58/325670658.db2.gz YIRGPSLDJHOWJT-CBAPKCEASA-N -1 0 156.225 2.287 50 0 AEAARM Cc1cc2oc(=O)cc([O-])c2cc1C 57835 342925500 /nfs/dbraw/zinc/92/55/00/342925500.db2.gz AYHZQBMBPNZPEY-UHFFFAOYSA-N -1 0 190.198 2.115 50 0 biogenic,in-vitro AEAARM Cc1ccc2oc(=O)c(C)c([O-])c2c1 57836 342925520 /nfs/dbraw/zinc/92/55/20/342925520.db2.gz NNJOEAKMUSWNRO-UHFFFAOYSA-N -1 0 190.198 2.115 50 0 biogenic,in-vitro AEAARM Cc1cc(C(=O)[O-])c2ccccc2n1 62063 342925594 /nfs/dbraw/zinc/92/55/94/342925594.db2.gz UIDHNPTVQFNWOJ-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1cc(C)c(C(=O)[O-])c(Cl)n1 70783 342925961 /nfs/dbraw/zinc/92/59/61/342925961.db2.gz CXNWZXGXVPYAST-UHFFFAOYSA-N -1 0 185.610 2.050 50 0 in-vitro AEAARM Cc1csc(C(=O)[O-])c1Cl 82010 342926008 /nfs/dbraw/zinc/92/60/08/342926008.db2.gz LCMXOGJHXOFWNQ-UHFFFAOYSA-N -1 0 176.624 2.408 50 0 in-vitro AEAARM O=C([O-])c1sccc1Cl 82016 342926049 /nfs/dbraw/zinc/92/60/49/342926049.db2.gz BXEAAHIHFFIMIE-UHFFFAOYSA-N -1 0 162.597 2.100 50 0 in-vitro AEAARM Cc1cc(-c2cc(=O)[nH][n-]2)c(C)s1 94781 342926527 /nfs/dbraw/zinc/92/65/27/342926527.db2.gz ZMPTZBVGGPOUDL-UHFFFAOYSA-N -1 0 194.259 2.461 50 0 AEAARM Cc1c(C(=O)[O-])oc2ccccc12 107768 342926716 /nfs/dbraw/zinc/92/67/16/342926716.db2.gz YMZTUCZCQMQFMK-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 in-vitro AEAARM C[C@H](SCc1ccccc1)C(=O)[O-] 136475 342927635 /nfs/dbraw/zinc/92/76/35/342927635.db2.gz QKHQITUHYKZKJI-QMMMGPOBSA-N -1 0 196.271 2.393 50 0 in-vitro AEAARM O=C([O-])c1ccccc1-n1cccc1 139049 342927722 /nfs/dbraw/zinc/92/77/22/342927722.db2.gz GNWTWXOZRSBCOZ-UHFFFAOYSA-N -1 0 187.198 2.176 50 0 in-vitro AEAARM O=C([O-])c1nc(Cl)ccc1Cl 139433 342927746 /nfs/dbraw/zinc/92/77/46/342927746.db2.gz HUBANNPOLNYSAD-UHFFFAOYSA-N -1 0 192.001 2.087 50 0 in-vitro AEAARM Cc1ccc(CCC(=O)[O-])cc1 135745 342927802 /nfs/dbraw/zinc/92/78/02/342927802.db2.gz LDYGRLNSOKABMM-UHFFFAOYSA-N -1 0 164.204 2.012 50 0 in-vivo AEAARM [O-]c1c(F)cc(F)cc1-c1cc[nH]n1 140092 342928149 /nfs/dbraw/zinc/92/81/49/342928149.db2.gz JUXBDWQXPZSIML-UHFFFAOYSA-N -1 0 196.156 2.061 50 0 AEAARM Cc1ccc(/C=C/C(=O)[O-])cc1 145556 342928153 /nfs/dbraw/zinc/92/81/53/342928153.db2.gz RURHILYUWQEGOS-VOTSOKGWSA-N -1 0 162.188 2.093 50 0 biogenic,in-vitro AEAARM Cc1ccc(C(=O)[O-])cc1Cl 153301 342928595 /nfs/dbraw/zinc/92/85/95/342928595.db2.gz SDKUOEOJAXGCLU-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM O=C([O-])c1ccccc1C(F)(F)F 156497 342929321 /nfs/dbraw/zinc/92/93/21/342929321.db2.gz FBRJYBGLCHWYOE-UHFFFAOYSA-N -1 0 190.120 2.404 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])c(C)n1C1CC1 159030 342929703 /nfs/dbraw/zinc/92/97/03/342929703.db2.gz VOOZJPFNBFNPEK-UHFFFAOYSA-N -1 0 179.219 2.138 50 0 in-vitro AEAARM Cc1cc(Cl)ccc1C(=O)[O-] 160567 342930142 /nfs/dbraw/zinc/93/01/42/342930142.db2.gz XXFKOBGFMUIWDH-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM Cc1cc(C)c(CC(=O)[O-])c(C)c1 166097 342930844 /nfs/dbraw/zinc/93/08/44/342930844.db2.gz CQWMQAKKAHTCSC-UHFFFAOYSA-N -1 0 178.231 2.239 50 0 in-vitro AEAARM CC(C)C[P@](=O)([O-])c1ccccc1 295513 342932960 /nfs/dbraw/zinc/93/29/60/342932960.db2.gz XYWGGWDBLLPBPT-UHFFFAOYSA-N -1 0 198.202 2.238 50 0 AEAARM CC(C)Oc1ccc(CC(=O)[O-])cc1 305539 342933193 /nfs/dbraw/zinc/93/31/93/342933193.db2.gz VCZQMZKFNJPYBI-UHFFFAOYSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM O=C([O-])c1ccccc1Cl 330133 342933242 /nfs/dbraw/zinc/93/32/42/342933242.db2.gz IKCLCGXPQILATA-UHFFFAOYSA-N -1 0 156.568 2.038 50 0 in-vitro AEAARM Cc1cc(C)cc(C(=O)[O-])c1 330139 342933336 /nfs/dbraw/zinc/93/33/36/342933336.db2.gz UMVOQQDNEYOJOK-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 in-vitro AEAARM Cc1ccccc1/C=C/C(=O)[O-] 334344 342933947 /nfs/dbraw/zinc/93/39/47/342933947.db2.gz RSWBWHPZXKLUEX-VOTSOKGWSA-N -1 0 162.188 2.093 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])c(C)s1 335269 342933950 /nfs/dbraw/zinc/93/39/50/342933950.db2.gz XBLLEMNSMZZDRB-UHFFFAOYSA-N -1 0 156.206 2.063 50 0 in-vitro AEAARM Cc1cccc(C)c1C(=O)[O-] 335492 342933961 /nfs/dbraw/zinc/93/39/61/342933961.db2.gz HCBHQDKBSKYGCK-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 in-vitro AEAARM Cc1cc(C)c(C(=O)[O-])s1 335267 342934102 /nfs/dbraw/zinc/93/41/02/342934102.db2.gz QGQBKGYXFUDGDQ-UHFFFAOYSA-N -1 0 156.206 2.063 50 0 in-vitro AEAARM Cc1ccccc1SCC(=O)[O-] 343062 342934251 /nfs/dbraw/zinc/93/42/51/342934251.db2.gz VTRSJSNKSMEVPO-UHFFFAOYSA-N -1 0 182.244 2.172 50 0 in-vitro AEAARM Cc1cnc2ccccc2c1C(=O)[O-] 343325 342934353 /nfs/dbraw/zinc/93/43/53/342934353.db2.gz KXCBWEJWVBHYKF-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM O=C([O-])c1ncc(Cl)cc1Cl 343308 342934522 /nfs/dbraw/zinc/93/45/22/342934522.db2.gz JYKZCYLZWZCQFP-UHFFFAOYSA-N -1 0 192.001 2.087 50 0 in-vitro AEAARM Cc1ccc2cc(C(=O)[O-])ccc2n1 370751 342935159 /nfs/dbraw/zinc/93/51/59/342935159.db2.gz IZONZQFTYGVOOO-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccc(O[C@H](C)C(=O)[O-])cc1C 372216 342935163 /nfs/dbraw/zinc/93/51/63/342935163.db2.gz UIOGKMYERRPYJZ-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1ccc(O[C@@H](C)C(=O)[O-])cc1C 372215 342935236 /nfs/dbraw/zinc/93/52/36/342935236.db2.gz UIOGKMYERRPYJZ-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cc(C)c(C(=O)[O-])cc1C 368526 342935270 /nfs/dbraw/zinc/93/52/70/342935270.db2.gz QENJZWZWAWWESF-UHFFFAOYSA-N -1 0 164.204 2.310 50 0 in-vitro AEAARM Cc1ccc(C(=O)[O-])c(C)c1 388239 342935670 /nfs/dbraw/zinc/93/56/70/342935670.db2.gz BKYWPNROPGQIFZ-UHFFFAOYSA-N -1 0 150.177 2.002 50 0 in-vitro,metabolite AEAARM CC1CCC(CC(=O)[O-])CC1 389560 342935999 /nfs/dbraw/zinc/93/59/99/342935999.db2.gz OQZGYMRYZAKXAF-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 AEAARM C[C@H]1CCCC[C@H]1CC(=O)[O-] 392266 342936658 /nfs/dbraw/zinc/93/66/58/342936658.db2.gz XZOWBIJUQVPEKP-YUMQZZPRSA-N -1 0 156.225 2.287 50 0 AEAARM Cc1ccccc1[C@H](C)C(=O)[O-] 394067 342936969 /nfs/dbraw/zinc/93/69/69/342936969.db2.gz MQHULLOCAJMXJU-QMMMGPOBSA-N -1 0 164.204 2.183 50 0 AEAARM Cc1ccccc1[C@@H](C)C(=O)[O-] 394066 342937076 /nfs/dbraw/zinc/93/70/76/342937076.db2.gz MQHULLOCAJMXJU-MRVPVSSYSA-N -1 0 164.204 2.183 50 0 AEAARM C[C@H](C(=O)[O-])c1ccc(F)cc1 394727 342937400 /nfs/dbraw/zinc/93/74/00/342937400.db2.gz IXSCGBODJGIJNN-LURJTMIESA-N -1 0 168.167 2.014 50 0 in-vitro AEAARM Cc1[nH]c2c(C(=O)[O-])cccc2c1C 398970 342937774 /nfs/dbraw/zinc/93/77/74/342937774.db2.gz ITMIUTVFOTYMOJ-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM Cc1ccc([C@@H](C)C(=O)[O-])cc1 403405 342938498 /nfs/dbraw/zinc/93/84/98/342938498.db2.gz KDYOFXPLHVSIHS-MRVPVSSYSA-N -1 0 164.204 2.183 50 0 in-vitro AEAARM Cc1ccc([C@H](C)C(=O)[O-])cc1 403406 342938606 /nfs/dbraw/zinc/93/86/06/342938606.db2.gz KDYOFXPLHVSIHS-QMMMGPOBSA-N -1 0 164.204 2.183 50 0 in-vitro AEAARM COc1ccccc1CCCC(=O)[O-] 404955 342938701 /nfs/dbraw/zinc/93/87/01/342938701.db2.gz DEOJMVLFGSPFIZ-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM Cc1c(Cl)cccc1C(=O)[O-] 403371 342938709 /nfs/dbraw/zinc/93/87/09/342938709.db2.gz HXGHMCLCSPQMOR-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM CC1=C(C(=O)[O-])Cc2ccccc21 406928 342938770 /nfs/dbraw/zinc/93/87/70/342938770.db2.gz RONBYWGSEXDEKC-UHFFFAOYSA-N -1 0 174.199 2.101 50 0 in-vitro AEAARM Cc1cc(C)c(C)c(OCC(=O)[O-])c1 405137 342938795 /nfs/dbraw/zinc/93/87/95/342938795.db2.gz KNRBIDSSNNIVDN-UHFFFAOYSA-N -1 0 194.230 2.075 50 0 AEAARM Cc1ccc(CCC(=O)[O-])c(C)c1 404964 342938798 /nfs/dbraw/zinc/93/87/98/342938798.db2.gz KNPUGELUZIPXCW-UHFFFAOYSA-N -1 0 178.231 2.321 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])ccc1Cl 406427 342938802 /nfs/dbraw/zinc/93/88/02/342938802.db2.gz MRUKIIWRMSYKML-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 AEAARM Cc1ccc(C[C@@H](C)C(=O)[O-])cc1 404962 342938803 /nfs/dbraw/zinc/93/88/03/342938803.db2.gz ZJBQYRLHEYPLEL-SECBINFHSA-N -1 0 178.231 2.258 50 0 in-vitro AEAARM Cc1ccc(C[C@H](C)C(=O)[O-])cc1 404963 342938805 /nfs/dbraw/zinc/93/88/05/342938805.db2.gz ZJBQYRLHEYPLEL-VIFPVBQESA-N -1 0 178.231 2.258 50 0 in-vitro AEAARM Cc1ccccc1CCCC(=O)[O-] 404965 342938932 /nfs/dbraw/zinc/93/89/32/342938932.db2.gz NIFKEMVXLXJUSL-UHFFFAOYSA-N -1 0 178.231 2.402 50 0 in-vitro AEAARM Oc1ccc(F)cc1Br 409324 342939193 /nfs/dbraw/zinc/93/91/93/342939193.db2.gz MEYRABVEYCFHHB-UHFFFAOYSA-N -1 0 190.999 2.294 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])C1CCCCC1 409765 342939230 /nfs/dbraw/zinc/93/92/30/342939230.db2.gz VRLUSLNMNQAPOH-ZETCQYMHSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@@](C)(C(=O)[O-])c1ccccc1 409734 342939265 /nfs/dbraw/zinc/93/92/65/342939265.db2.gz IDZLDUPVMGWZLD-LLVKDONJSA-N -1 0 178.231 2.439 50 0 in-vitro AEAARM Oc1ccc(Cl)c(F)c1 409351 342939271 /nfs/dbraw/zinc/93/92/71/342939271.db2.gz XLHYAEBESNFTCA-UHFFFAOYSA-N -1 0 146.548 2.185 50 0 in-vitro AEAARM Cc1ccc(O)c(Cl)c1 409223 342939341 /nfs/dbraw/zinc/93/93/41/342939341.db2.gz AQJFATAFTQCRGC-UHFFFAOYSA-N -1 0 142.585 2.354 50 0 in-vitro AEAARM Cc1ccc2c(CC(=O)[O-])coc2c1 447040 342939594 /nfs/dbraw/zinc/93/95/94/342939594.db2.gz ZGVSMROZRSOMIQ-UHFFFAOYSA-N -1 0 190.198 2.368 50 0 in-vitro AEAARM CC1=CC(C)(C)[N-]C(=S)S1 496085 342939974 /nfs/dbraw/zinc/93/99/74/342939974.db2.gz MUVCWVBJLNOSFI-UHFFFAOYSA-N -1 0 173.306 2.290 50 0 AEAARM Cc1ccc2c(c1)cc(C(=O)[O-])n2C 531518 342940779 /nfs/dbraw/zinc/94/07/79/342940779.db2.gz WBVJWABYADZXNO-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM CC[C@H](Oc1ccccc1C)C(=O)[O-] 556199 342940825 /nfs/dbraw/zinc/94/08/25/342940825.db2.gz IHCFDXGPIABNTN-VIFPVBQESA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM Cc1nc2cc(C(=O)[O-])ccc2s1 873707 342941574 /nfs/dbraw/zinc/94/15/74/342941574.db2.gz TVUFPZOJUJGDDD-UHFFFAOYSA-N -1 0 193.227 2.303 50 0 in-vitro AEAARM Cc1c(C(=O)[O-])[nH]c2ccc(F)cc12 873820 342941753 /nfs/dbraw/zinc/94/17/53/342941753.db2.gz XNWVWEWWPNKNJX-UHFFFAOYSA-N -1 0 193.177 2.314 50 0 in-vitro AEAARM CCC(=O)Nc1ccc(C)cc1O 1017099 342942796 /nfs/dbraw/zinc/94/27/96/342942796.db2.gz VFXXPGGIPBIYCC-UHFFFAOYSA-N -1 0 179.219 2.049 50 0 AEAARM CCCC(=O)Nc1ccc(C)cc1O 1017176 342942814 /nfs/dbraw/zinc/94/28/14/342942814.db2.gz AKXXWOQIECWIEH-UHFFFAOYSA-N -1 0 193.246 2.439 50 0 AEAARM CC(C)c1ccccc1OCC(=O)[O-] 1104505 342943706 /nfs/dbraw/zinc/94/37/06/342943706.db2.gz HGGPCQVBKJMWHG-UHFFFAOYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM C[C@H]1[C@H](C(=O)[O-])C[C@@H]2C[C@H]1C2(C)C 1319232 342944626 /nfs/dbraw/zinc/94/46/26/342944626.db2.gz YCJJWXPLEWSYFQ-JQCXWYLXSA-N -1 0 182.263 2.389 50 0 AEAARM Cc1nc2ccccc2cc1C(=O)[O-] 1395212 342944852 /nfs/dbraw/zinc/94/48/52/342944852.db2.gz WXYKQNAKEPRCGF-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccsc1/C=C/C(=O)[O-] 1399131 342944866 /nfs/dbraw/zinc/94/48/66/342944866.db2.gz AUFDGOVNVKDTEB-NSCUHMNNSA-N -1 0 168.217 2.154 50 0 in-vitro AEAARM CCC1CCC(C(=O)[O-])CC1 1405397 342945027 /nfs/dbraw/zinc/94/50/27/342945027.db2.gz UNROFSAOTBVBBT-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM Cc1ccc(OC(C)(C)C(=O)[O-])cc1 1459158 342945664 /nfs/dbraw/zinc/94/56/64/342945664.db2.gz OQUCRQLGCRZSBH-UHFFFAOYSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CCc1ccc(O[C@@H](C)C(=O)[O-])cc1 1458774 342945671 /nfs/dbraw/zinc/94/56/71/342945671.db2.gz OSZYRPFCAFFXIF-QMMMGPOBSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM Cc1ccc(O[C@@H](C)C(=O)[O-])c(C)c1 1459204 342945690 /nfs/dbraw/zinc/94/56/90/342945690.db2.gz IFJVJZSRAQXZEY-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1ccccc1OC(C)(C)C(=O)[O-] 1460010 342945741 /nfs/dbraw/zinc/94/57/41/342945741.db2.gz FTYMJPNQPCWPAL-UHFFFAOYSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM Cc1cccc(OC(C)(C)C(=O)[O-])c1 1459377 342945793 /nfs/dbraw/zinc/94/57/93/342945793.db2.gz SURFMLIOSFSAPK-UHFFFAOYSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CCc1ccc(O[C@H](C)C(=O)[O-])cc1 1458775 342945804 /nfs/dbraw/zinc/94/58/04/342945804.db2.gz OSZYRPFCAFFXIF-MRVPVSSYSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM Cc1cccc(O[C@@H](C)C(=O)[O-])c1C 1459378 342945822 /nfs/dbraw/zinc/94/58/22/342945822.db2.gz OMPCOTDSWVBJCH-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cc(Cl)c(C(=O)[O-])c(C)n1 1513977 342946163 /nfs/dbraw/zinc/94/61/63/342946163.db2.gz TVZVZAZYZPHYPA-UHFFFAOYSA-N -1 0 185.610 2.050 50 0 AEAARM CCCCOC(=S)[S-] 1562478 342947325 /nfs/dbraw/zinc/94/73/25/342947325.db2.gz TUZCOAQWCRRVIP-UHFFFAOYSA-N -1 0 150.268 2.018 50 0 in-vitro AEAARM Cc1cccc2c(CC(=O)[O-])c[nH]c12 1577685 342948786 /nfs/dbraw/zinc/94/87/86/342948786.db2.gz LNBQFYNLWIFQGI-UHFFFAOYSA-N -1 0 189.214 2.103 50 0 in-vitro AEAARM CCCCCOC(=S)[S-] 1587864 342949742 /nfs/dbraw/zinc/94/97/42/342949742.db2.gz QWENMOXLTHDKDL-UHFFFAOYSA-N -1 0 164.295 2.408 50 0 AEAARM Cc1ccc(Cl)cc1C(=O)[O-] 1599858 342950813 /nfs/dbraw/zinc/95/08/13/342950813.db2.gz CSAPESWNZDOAFU-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM Cc1ccc(C)c(OCCC(=O)[O-])c1 1600213 342951121 /nfs/dbraw/zinc/95/11/21/342951121.db2.gz KDGFRUATQLBSHZ-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM CC(=O)Nc1cc(Cl)ccc1O 1628257 342952951 /nfs/dbraw/zinc/95/29/51/342952951.db2.gz HGDAFIJKXCFHPG-UHFFFAOYSA-N -1 0 185.610 2.004 50 0 in-vitro AEAARM CCCC[C@H](CC)C(=O)[O-] 1648303 342954055 /nfs/dbraw/zinc/95/40/55/342954055.db2.gz OBETXYAYXDNJHR-ZETCQYMHSA-N -1 0 144.214 2.287 50 0 endogenous,in-man AEAARM Cc1cccc(SCC(=O)[O-])c1 1662513 342955173 /nfs/dbraw/zinc/95/51/73/342955173.db2.gz SIBHZMYQOKCHQY-UHFFFAOYSA-N -1 0 182.244 2.172 50 0 AEAARM CCC(Br)(CC)C(=O)[O-] 1673441 342956942 /nfs/dbraw/zinc/95/69/42/342956942.db2.gz CBRCMTPPRWRXJS-UHFFFAOYSA-N -1 0 195.056 2.025 50 0 in-vitro AEAARM Cc1ccc(Cl)c(C(=O)[O-])c1 1678775 342957582 /nfs/dbraw/zinc/95/75/82/342957582.db2.gz LEBWXJZAWTVKFL-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM CC1(C)C2CCC1(C(=O)[O-])CC2 1678324 342957626 /nfs/dbraw/zinc/95/76/26/342957626.db2.gz ICBQBQPJLPHGKS-UHFFFAOYSA-N -1 0 168.236 2.287 50 0 AEAARM Cc1nc2ccc(C(=O)[O-])cc2s1 1690268 342959066 /nfs/dbraw/zinc/95/90/66/342959066.db2.gz SWCQGCDTPJOMFY-UHFFFAOYSA-N -1 0 193.227 2.303 50 0 in-vitro AEAARM CCCCCC[C@@H](C)S(=O)(=O)[O-] 1720952 342962105 /nfs/dbraw/zinc/96/21/05/342962105.db2.gz LHQXHHDBJMMPCQ-MRVPVSSYSA-N -1 0 194.296 2.233 50 0 AEAARM CC(C)Nc1ccc(C(=O)[O-])cc1 1723928 342962488 /nfs/dbraw/zinc/96/24/88/342962488.db2.gz WGURDCUILNHQJP-UHFFFAOYSA-N -1 0 179.219 2.205 50 0 in-vitro AEAARM CC[C@@H](Cc1ccccc1)C(=O)[O-] 1764859 342964514 /nfs/dbraw/zinc/96/45/14/342964514.db2.gz CYVVFWBKWGJMNQ-JTQLQIEISA-N -1 0 178.231 2.340 50 0 in-vitro AEAARM Cc1cccc(OCCCC(=O)[O-])c1 1871364 342965544 /nfs/dbraw/zinc/96/55/44/342965544.db2.gz DAEUMJMOLYOQFB-UHFFFAOYSA-N -1 0 194.230 2.239 50 0 in-vitro AEAARM Cc1ccc(C)c(O[C@H](C)C(=O)[O-])c1 1926686 342965823 /nfs/dbraw/zinc/96/58/23/342965823.db2.gz MJJBTCMCULRVQR-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM CC[C@@H](Oc1ccc(C)cc1)C(=O)[O-] 1926753 342965899 /nfs/dbraw/zinc/96/58/99/342965899.db2.gz NDJKTFBUSVQYJD-SNVBAGLBSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM Cc1ccc(C)c(O[C@@H](C)C(=O)[O-])c1 1926685 342965904 /nfs/dbraw/zinc/96/59/04/342965904.db2.gz MJJBTCMCULRVQR-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM CC[C@H](Oc1ccc(C)cc1)C(=O)[O-] 1926752 342965907 /nfs/dbraw/zinc/96/59/07/342965907.db2.gz NDJKTFBUSVQYJD-JTQLQIEISA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM CCCCCC[C@H](O)CCC(=O)[O-] 2018033 342966830 /nfs/dbraw/zinc/96/68/30/342966830.db2.gz QQAVZEYXLCYOKO-VIFPVBQESA-N -1 0 188.267 2.183 50 0 in-vitro AEAARM CCc1cc(C(=O)[O-])cc(CC)c1O 2029541 342967468 /nfs/dbraw/zinc/96/74/68/342967468.db2.gz XBPUEQBTSNGZMZ-UHFFFAOYSA-N -1 0 194.230 2.215 50 0 AEAARM CCCCC[C@@H](O)CCCC(=O)[O-] 2034326 342967780 /nfs/dbraw/zinc/96/77/80/342967780.db2.gz LMHJFKYQYDSOQO-SECBINFHSA-N -1 0 188.267 2.183 50 0 endogenous,in-man AEAARM C[C@H](O[P@@](C)(=O)[O-])C(C)(C)C 2034394 342967960 /nfs/dbraw/zinc/96/79/60/342967960.db2.gz BLALDUPQYCGKAG-LURJTMIESA-N -1 0 180.184 2.253 50 0 AEAARM CCC(=O)CCCCCCC(=O)[O-] 2243666 342971156 /nfs/dbraw/zinc/97/11/56/342971156.db2.gz WYAILBXOLHAFQM-UHFFFAOYSA-N -1 0 186.251 2.391 50 0 AEAARM C[C@]1(C(=O)[O-])C[C@]12C[C@]2(C)C1CC1 2294907 342971234 /nfs/dbraw/zinc/97/12/34/342971234.db2.gz IPEYBUVMPMYREQ-MXWKQRLJSA-N -1 0 180.247 2.287 50 0 AEAARM CC(C)c1ccc(CC(=O)[O-])cc1 2390060 342972358 /nfs/dbraw/zinc/97/23/58/342972358.db2.gz RERBQXVRXYCGLT-UHFFFAOYSA-N -1 0 178.231 2.437 50 0 in-vitro AEAARM Cc1ccc(/C=C/C(=O)[O-])c(F)c1F 2504926 342972437 /nfs/dbraw/zinc/97/24/37/342972437.db2.gz ARCNJRKWKSYXJY-SNAWJCMRSA-N -1 0 198.168 2.371 50 0 AEAARM CCCC[P@@](=O)([O-])c1ccccc1 2485681 342972508 /nfs/dbraw/zinc/97/25/08/342972508.db2.gz OBQIMLAGVUXZMH-UHFFFAOYSA-N -1 0 198.202 2.382 50 0 AEAARM Cc1cc(/C=C/C(=O)[O-])ccc1F 2504952 342972615 /nfs/dbraw/zinc/97/26/15/342972615.db2.gz JYOBWKXNZLNLRY-HWKANZROSA-N -1 0 180.178 2.232 50 0 in-vitro AEAARM Cc1ccc(/C=C/C(=O)[O-])s1 2504890 342972618 /nfs/dbraw/zinc/97/26/18/342972618.db2.gz MHOAQQYXASUJOT-SNAWJCMRSA-N -1 0 168.217 2.154 50 0 AEAARM Cc1cccc(/C=C/C(=O)[O-])c1C 2504957 342972621 /nfs/dbraw/zinc/97/26/21/342972621.db2.gz KFSAGQATXXCOAX-VOTSOKGWSA-N -1 0 176.215 2.401 50 0 in-vitro AEAARM CCCC[C@@H](C(=O)[O-])n1cccc1 2493496 342972668 /nfs/dbraw/zinc/97/26/68/342972668.db2.gz SDGVPSSJMSATMT-VIFPVBQESA-N -1 0 181.235 2.304 50 0 AEAARM Cc1n[n-]c(=S)n1-c1ccccc1 2506908 342972914 /nfs/dbraw/zinc/97/29/14/342972914.db2.gz VITIJXJNRKRDKF-UHFFFAOYSA-N -1 0 191.259 2.238 50 0 AEAARM CC(C)Oc1ccc(C(=O)[O-])c(F)c1 2512357 342973312 /nfs/dbraw/zinc/97/33/12/342973312.db2.gz LFYMPARUPZDGHJ-UHFFFAOYSA-N -1 0 198.193 2.311 50 0 AEAARM CCn1cc(C(=O)[O-])c2ccccc21 2523064 342974050 /nfs/dbraw/zinc/97/40/50/342974050.db2.gz TWVUTEBEOYXQDC-UHFFFAOYSA-N -1 0 189.214 2.359 50 0 in-vitro AEAARM Cc1cccc(CCC(=O)[O-])c1 2528074 342974690 /nfs/dbraw/zinc/97/46/90/342974690.db2.gz VWXVTHDQAOAENP-UHFFFAOYSA-N -1 0 164.204 2.012 50 0 AEAARM Cc1ccc(S(=O)[O-])c(Cl)c1 2556496 342976240 /nfs/dbraw/zinc/97/62/40/342976240.db2.gz WVUJCRYJONAROA-UHFFFAOYSA-N -1 0 190.651 2.229 50 0 AEAARM Cc1cc(C(=O)[O-])cc(C)c1C 2556283 342976184 /nfs/dbraw/zinc/97/61/84/342976184.db2.gz OWBVULKHVZHYPN-UHFFFAOYSA-N -1 0 164.204 2.310 50 0 AEAARM Cc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1 2554043 342976319 /nfs/dbraw/zinc/97/63/19/342976319.db2.gz GAGYDDATWSBNEG-UWVGGRQHSA-N -1 0 176.215 2.183 50 0 in-vitro AEAARM CCC(=O)c1cc(F)ccc1O 2559137 342976477 /nfs/dbraw/zinc/97/64/77/342976477.db2.gz OLVYYKLFIUGMCW-UHFFFAOYSA-N -1 0 168.167 2.124 50 0 in-vitro AEAARM CCc1c(C(=O)[O-])csc1C 2559442 342976572 /nfs/dbraw/zinc/97/65/72/342976572.db2.gz PLGXACUSGWZNKZ-UHFFFAOYSA-N -1 0 170.233 2.317 50 0 in-vitro AEAARM CCc1cc(C(=O)[O-])cs1 2559444 342976682 /nfs/dbraw/zinc/97/66/82/342976682.db2.gz WGPALAIKGVKNGT-UHFFFAOYSA-N -1 0 156.206 2.009 50 0 in-vitro AEAARM CC(C)c1ccc(OCC(=O)[O-])cc1 2560490 342976844 /nfs/dbraw/zinc/97/68/44/342976844.db2.gz FPVCSFOUVDLTDG-UHFFFAOYSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM Cc1ccc(C)c(/C=C/C(=O)[O-])c1 2560492 342976983 /nfs/dbraw/zinc/97/69/83/342976983.db2.gz FAIBVLSPNAHVSQ-AATRIKPKSA-N -1 0 176.215 2.401 50 0 in-vitro AEAARM Cc1cc2ccccc2n1CC(=O)[O-] 2560761 342976914 /nfs/dbraw/zinc/97/69/14/342976914.db2.gz MGICLRNAZXDKAT-UHFFFAOYSA-N -1 0 189.214 2.034 50 0 in-vitro AEAARM Cc1ccc(/C=C/C(=O)[O-])c(C)c1 2566140 342977238 /nfs/dbraw/zinc/97/72/38/342977238.db2.gz UFSZMHHSCOXWPC-AATRIKPKSA-N -1 0 176.215 2.401 50 0 in-vitro AEAARM Cc1c(F)cc(C(=O)[O-])c(F)c1F 2565579 342977254 /nfs/dbraw/zinc/97/72/54/342977254.db2.gz BLYIPGURQKHLOM-UHFFFAOYSA-N -1 0 190.120 2.111 50 0 in-vitro AEAARM Cc1ccc(/C=C/C(=O)[O-])cc1C 2566178 342977257 /nfs/dbraw/zinc/97/72/57/342977257.db2.gz FUVFAUBWEXSLEY-AATRIKPKSA-N -1 0 176.215 2.401 50 0 AEAARM Cc1cc(C(=O)[O-])sc1C 2566513 342977292 /nfs/dbraw/zinc/97/72/92/342977292.db2.gz RZCDKLUMNAKVFB-UHFFFAOYSA-N -1 0 156.206 2.063 50 0 in-vitro AEAARM Cc1cccc(/C=C/C(=O)[O-])c1 2566068 342977297 /nfs/dbraw/zinc/97/72/97/342977297.db2.gz JZINNAKNHHQBOS-AATRIKPKSA-N -1 0 162.188 2.093 50 0 in-vitro AEAARM Cc1ccc(Cl)c(C(=O)[O-])c1F 2574981 342977987 /nfs/dbraw/zinc/97/79/87/342977987.db2.gz HLQCBMOWEQKVBL-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 in-vitro AEAARM CCCCC(C)(C)C(=O)[O-] 2571464 342977993 /nfs/dbraw/zinc/97/79/93/342977993.db2.gz YTTWDTVYXAEAJA-UHFFFAOYSA-N -1 0 144.214 2.287 50 0 AEAARM Cc1cccc(C(=O)[O-])c1Cl 2571853 342978032 /nfs/dbraw/zinc/97/80/32/342978032.db2.gz LWOKLXMNGXXORN-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM Cc1cc(C)c2oc(=O)cc([O-])c2c1 2573999 342978035 /nfs/dbraw/zinc/97/80/35/342978035.db2.gz HVHIQQVTLCUBKA-UHFFFAOYSA-N -1 0 190.198 2.115 50 0 AEAARM CCc1ccc2oc(=O)cc([O-])c2c1 2573997 342978042 /nfs/dbraw/zinc/97/80/42/342978042.db2.gz JYULRNGSVREOJU-UHFFFAOYSA-N -1 0 190.198 2.061 50 0 in-vitro AEAARM C[C@H](CC(=O)[O-])C(C)(C)C 2571300 342978093 /nfs/dbraw/zinc/97/80/93/342978093.db2.gz WLBGHZBIFQNGCH-ZCFIWIBFSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM Cc1ccc(F)c(C(=O)[O-])c1Cl 2574972 342978095 /nfs/dbraw/zinc/97/80/95/342978095.db2.gz VCNCNVOMGXWTBZ-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 in-vitro AEAARM Cc1cc2cccc(C(=O)[O-])c2o1 2581112 342978603 /nfs/dbraw/zinc/97/86/03/342978603.db2.gz CEBDXRXVGUQZJK-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 in-vitro AEAARM Cc1ccc2cc(C(=O)[O-])[nH]c2c1 2582714 342978607 /nfs/dbraw/zinc/97/86/07/342978607.db2.gz ZKGSVVHFMZASJS-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1cc(C)c2[nH]c(C(=O)[O-])cc2c1 2582694 342978687 /nfs/dbraw/zinc/97/86/87/342978687.db2.gz YMOJFBVIUIJKJS-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM CC[C@@H](Oc1ccc(F)cc1)C(=O)[O-] 2581489 342978717 /nfs/dbraw/zinc/97/87/17/342978717.db2.gz IDVASMZXSNTIEL-SECBINFHSA-N -1 0 198.193 2.068 50 0 in-vitro AEAARM Cc1cc(C)c2cc(C(=O)[O-])[nH]c2c1 2582696 342978735 /nfs/dbraw/zinc/97/87/35/342978735.db2.gz HRHYVQGVACIBPS-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM CCc1ccc(CCC(=O)[O-])cc1 2580667 342978771 /nfs/dbraw/zinc/97/87/71/342978771.db2.gz MUQCDEGKKWQCAO-UHFFFAOYSA-N -1 0 178.231 2.266 50 0 in-vitro AEAARM Cc1ccc(C)c2[nH]c(C(=O)[O-])cc12 2582695 342978814 /nfs/dbraw/zinc/97/88/14/342978814.db2.gz DXGLNXJHHJNUHD-UHFFFAOYSA-N -1 0 189.214 2.483 50 0 in-vitro AEAARM CC[C@H](Cc1cccc(O)c1)C(=O)[O-] 2871098 342979991 /nfs/dbraw/zinc/97/99/91/342979991.db2.gz APDIHWXZDGCAGL-SECBINFHSA-N -1 0 194.230 2.046 50 0 in-vitro AEAARM CCCCCC[C@H](C)S(=O)(=O)[O-] 3132734 342980960 /nfs/dbraw/zinc/98/09/60/342980960.db2.gz LHQXHHDBJMMPCQ-QMMMGPOBSA-N -1 0 194.296 2.233 50 0 AEAARM Cc1ccc(C(=O)CCC(=O)[O-])s1 3399124 342982354 /nfs/dbraw/zinc/98/23/54/342982354.db2.gz BBGWOJJYYCDOAN-UHFFFAOYSA-N -1 0 198.243 2.104 50 0 in-vitro AEAARM CC(C)OCc1ccc(C(=O)[O-])cc1 3491483 342982365 /nfs/dbraw/zinc/98/23/65/342982365.db2.gz CDUSEBOKXBZUSG-UHFFFAOYSA-N -1 0 194.230 2.310 50 0 in-vitro AEAARM CCc1cc(C(=O)[O-])sc1C 3394072 342982444 /nfs/dbraw/zinc/98/24/44/342982444.db2.gz GSSWLCSRUGMXBK-UHFFFAOYSA-N -1 0 170.233 2.317 50 0 AEAARM Cc1ccc(SCC(=O)[O-])cc1C 3887067 342986072 /nfs/dbraw/zinc/98/60/72/342986072.db2.gz UOPJPSLAIIGJOY-UHFFFAOYSA-N -1 0 196.271 2.480 50 0 AEAARM Cc1cccc(CSCC(=O)[O-])c1 3887635 342986130 /nfs/dbraw/zinc/98/61/30/342986130.db2.gz RHZMAMPKKQBGSV-UHFFFAOYSA-N -1 0 196.271 2.313 50 0 in-vitro AEAARM CCc1sc(C(=O)[O-])cc1C 3887027 342986173 /nfs/dbraw/zinc/98/61/73/342986173.db2.gz SEXVSXHBZYIGMF-UHFFFAOYSA-N -1 0 170.233 2.317 50 0 in-vitro AEAARM C[C@H]1c2cccc(C(=O)[O-])c2O[C@@H]1C 4100640 342987783 /nfs/dbraw/zinc/98/77/83/342987783.db2.gz NDHRSRDLHFRGSK-RNFRBKRXSA-N -1 0 192.214 2.269 50 0 in-vitro AEAARM C[C@H](Sc1ccccc1)C(=O)[O-] 4200487 342987977 /nfs/dbraw/zinc/98/79/77/342987977.db2.gz SMVCUJHUXYLBIQ-ZETCQYMHSA-N -1 0 182.244 2.252 50 0 AEAARM Cc1cc(C(=O)[O-])c(C)n1C(C)C 4206758 342988384 /nfs/dbraw/zinc/98/83/84/342988384.db2.gz UUWRKNQFRGKDGI-UHFFFAOYSA-N -1 0 181.235 2.384 50 0 in-vitro AEAARM C[C@H]1C[C@H]1c1ccc(CCC(=O)[O-])o1 4219161 342989027 /nfs/dbraw/zinc/98/90/27/342989027.db2.gz UGXZHPJNQVWWGB-IONNQARKSA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM CCc1ccccc1/C=C/C(=O)[O-] 4237760 342989324 /nfs/dbraw/zinc/98/93/24/342989324.db2.gz PPDRIRGALQZEPP-BQYQJAHWSA-N -1 0 176.215 2.347 50 0 in-vitro,metabolite AEAARM CCC(=O)c1cc(F)c([O-])c(F)c1 4255073 342989649 /nfs/dbraw/zinc/98/96/49/342989649.db2.gz PJIDRPUAOWTRGM-UHFFFAOYSA-N -1 0 186.157 2.263 50 0 in-vitro AEAARM Cc1ccc(N[C@H](C)C(=O)[O-])cc1C 4244774 342989684 /nfs/dbraw/zinc/98/96/84/342989684.db2.gz UXGOZGJGLUEQCM-SECBINFHSA-N -1 0 193.246 2.188 50 0 AEAARM Cc1ccc(N[C@@H](C)C(=O)[O-])cc1C 4244773 342989876 /nfs/dbraw/zinc/98/98/76/342989876.db2.gz UXGOZGJGLUEQCM-VIFPVBQESA-N -1 0 193.246 2.188 50 0 AEAARM CC(C)c1ccc(O)c(C=O)c1 4290793 342990049 /nfs/dbraw/zinc/99/00/49/342990049.db2.gz OUAWQHGDAGFMAW-UHFFFAOYSA-N -1 0 164.204 2.328 50 0 in-vitro AEAARM Cc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 4294544 342990531 /nfs/dbraw/zinc/99/05/31/342990531.db2.gz GAGYDDATWSBNEG-VHSXEESVSA-N -1 0 176.215 2.183 50 0 in-vitro AEAARM CC1(c2ccc(C(=O)[O-])cc2)CC1 4298600 342990534 /nfs/dbraw/zinc/99/05/34/342990534.db2.gz MJEMBQXUGUQDEK-UHFFFAOYSA-N -1 0 176.215 2.436 50 0 AEAARM CCC(CC)(CC)C(=O)[O-] 4353103 342990889 /nfs/dbraw/zinc/99/08/89/342990889.db2.gz GHXNRYVDXNZXID-UHFFFAOYSA-N -1 0 144.214 2.287 50 0 AEAARM Cc1[nH]c2ccccc2c1C(=O)[O-] 4384377 342991556 /nfs/dbraw/zinc/99/15/56/342991556.db2.gz BHFYJMNOBRLYSC-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM CC(C)[C@H](CC(=O)[O-])c1ccco1 4502927 342992240 /nfs/dbraw/zinc/99/22/40/342992240.db2.gz JSAZKIOEYOOAEK-QMMMGPOBSA-N -1 0 182.219 2.494 50 0 AEAARM CC(C)[C@@H](CC(=O)[O-])c1ccco1 4502926 342992323 /nfs/dbraw/zinc/99/23/23/342992323.db2.gz JSAZKIOEYOOAEK-MRVPVSSYSA-N -1 0 182.219 2.494 50 0 AEAARM Cc1cc(C)cc(O[C@@H](C)C(=O)[O-])c1 4519981 342992409 /nfs/dbraw/zinc/99/24/09/342992409.db2.gz HABNTEYLRKTXHN-VIFPVBQESA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1cc(C)cc(O[C@H](C)C(=O)[O-])c1 4519982 342992490 /nfs/dbraw/zinc/99/24/90/342992490.db2.gz HABNTEYLRKTXHN-SECBINFHSA-N -1 0 194.230 2.155 50 0 in-vitro AEAARM Cc1c(Cl)cccc1NCC(=O)[O-] 4542405 342992609 /nfs/dbraw/zinc/99/26/09/342992609.db2.gz WXYMSKILUGMGFZ-UHFFFAOYSA-N -1 0 199.637 2.145 50 0 AEAARM C[C@H]1CCCC/C1=C\C(=O)[O-] 4528958 342992699 /nfs/dbraw/zinc/99/26/99/342992699.db2.gz WVSXBGYIOYCXSA-DGUDBNDOSA-N -1 0 154.209 2.208 50 0 AEAARM CCC/C(=C\C(=O)[O-])CC 4578353 342993069 /nfs/dbraw/zinc/99/30/69/342993069.db2.gz WRPMHFHMXOUTTI-SREVYHEPSA-N -1 0 142.198 2.208 50 0 AEAARM CC1CCC(=CC(=O)[O-])CC1 4794337 342995777 /nfs/dbraw/zinc/99/57/77/342995777.db2.gz GHWHMSBKFOPPFM-UHFFFAOYSA-N -1 0 154.209 2.208 50 0 in-vitro AEAARM CC(C)Oc1ccccc1C(=O)[O-] 4829078 342996176 /nfs/dbraw/zinc/99/61/76/342996176.db2.gz WWPLDSOFBMZGIJ-UHFFFAOYSA-N -1 0 180.203 2.172 50 0 in-vitro AEAARM CCCCCCn1[n-]c(C)cc1=O 4836865 342996559 /nfs/dbraw/zinc/99/65/59/342996559.db2.gz OIPPWAMVRPIVHF-UHFFFAOYSA-N -1 0 182.267 2.175 50 0 AEAARM Cc1ccc(/C=C\C(=O)[O-])cc1 4974621 342997519 /nfs/dbraw/zinc/99/75/19/342997519.db2.gz RURHILYUWQEGOS-SREVYHEPSA-N -1 0 162.188 2.093 50 0 AEAARM C[C@]1(CCC(=O)[O-])CCCCC1=O 5179556 342999352 /nfs/dbraw/zinc/99/93/52/342999352.db2.gz RZKZENSUUJRSKD-SNVBAGLBSA-N -1 0 184.235 2.001 50 0 AEAARM Cc1cccc(C)c1N[C@@H](C)C(=O)[O-] 5161205 342999469 /nfs/dbraw/zinc/99/94/69/342999469.db2.gz WMSDRWJBTDSIQR-VIFPVBQESA-N -1 0 193.246 2.188 50 0 AEAARM CC1=C(c2ccccc2)[C@H]1C(=O)[O-] 5172663 342999488 /nfs/dbraw/zinc/99/94/88/342999488.db2.gz UDSNAKLSPHPDSX-JTQLQIEISA-N -1 0 174.199 2.175 50 0 in-vitro AEAARM CC1=C(c2ccccc2)[C@@H]1C(=O)[O-] 5172661 342999601 /nfs/dbraw/zinc/99/96/01/342999601.db2.gz UDSNAKLSPHPDSX-SNVBAGLBSA-N -1 0 174.199 2.175 50 0 in-vitro AEAARM CC(C)c1ccc(N)c(C(=O)[O-])c1 5522766 343004063 /nfs/dbraw/zinc/00/40/63/343004063.db2.gz QWNMKHLBVHTPFW-UHFFFAOYSA-N -1 0 179.219 2.090 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])sc1Cl 5744287 343007729 /nfs/dbraw/zinc/00/77/29/343007729.db2.gz DFFITKIQYSTVPF-UHFFFAOYSA-N -1 0 176.624 2.408 50 0 AEAARM CC/C=C(/CCC)C(=O)[O-] 5819301 343008713 /nfs/dbraw/zinc/00/87/13/343008713.db2.gz ZKNJEOBYOLUGKJ-ALCCZGGFSA-N -1 0 142.198 2.208 50 0 in-vitro AEAARM CC[C@@H](CC(C)C)C(=O)[O-] 5922842 343009571 /nfs/dbraw/zinc/00/95/71/343009571.db2.gz XTCNGAJYWUIFFB-ZETCQYMHSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM C[C@H](CC(C)(C)C)C(=O)[O-] 6036131 343011516 /nfs/dbraw/zinc/01/15/16/343011516.db2.gz UWXFTQSKZMNLSA-ZCFIWIBFSA-N -1 0 144.214 2.143 50 0 AEAARM C[P@@](=O)([O-])OC1CCCCC1 6068355 343012238 /nfs/dbraw/zinc/01/22/38/343012238.db2.gz SWYGLBJVTQMYSE-UHFFFAOYSA-N -1 0 178.168 2.151 50 0 in-vitro AEAARM Cc1ccc(C)c(OCC(=O)[O-])c1C 6189974 343013268 /nfs/dbraw/zinc/01/32/68/343013268.db2.gz YINBWASSUBWPJJ-UHFFFAOYSA-N -1 0 194.230 2.075 50 0 in-vitro AEAARM CCCCNc1n[n-]c(=S)s1 6172851 343013292 /nfs/dbraw/zinc/01/32/92/343013292.db2.gz MXBSQYAEYDLSGO-UHFFFAOYSA-N -1 0 189.309 2.413 50 0 in-vitro AEAARM C[C@H]1CC(C)(C)[N-]C(=S)S1 6504722 343015086 /nfs/dbraw/zinc/01/50/86/343015086.db2.gz KHBARPADEJDEFK-YFKPBYRVSA-N -1 0 175.322 2.165 50 0 AEAARM Cc1cc(C(=O)[O-])c(Cl)nc1C 6677437 343016023 /nfs/dbraw/zinc/01/60/23/343016023.db2.gz JGTHNXDWSRAIAT-UHFFFAOYSA-N -1 0 185.610 2.050 50 0 in-vitro AEAARM Cc1ccc2nccc(C(=O)[O-])c2c1 6703882 343015939 /nfs/dbraw/zinc/01/59/39/343015939.db2.gz URMBLJWNBITPCV-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1cc(F)cc(C)c1C(=O)[O-] 7023210 343017427 /nfs/dbraw/zinc/01/74/27/343017427.db2.gz PQYFAAZGSGZNGG-UHFFFAOYSA-N -1 0 168.167 2.141 50 0 in-vitro AEAARM Cc1ccc2cc(C(=O)[O-])n(C)c2c1 8414249 343018580 /nfs/dbraw/zinc/01/85/80/343018580.db2.gz UOYQRVMRLSQCON-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])n1ccc2ccccc21 8702171 343020041 /nfs/dbraw/zinc/02/00/41/343020041.db2.gz ORDGYGARDALAGC-MRVPVSSYSA-N -1 0 189.214 2.287 50 0 in-vitro AEAARM CC(C)Nc1ccccc1C(=O)[O-] 8703067 343020235 /nfs/dbraw/zinc/02/02/35/343020235.db2.gz OURMOWNIJUVJSE-UHFFFAOYSA-N -1 0 179.219 2.205 50 0 in-vitro AEAARM CC1(C)Cc2cc(C(=O)[O-])ccc2O1 10299150 343022024 /nfs/dbraw/zinc/02/20/24/343022024.db2.gz FDPMZTWJZIRHMU-UHFFFAOYSA-N -1 0 192.214 2.098 50 0 in-vitro AEAARM Cc1c(O)ccc(N=O)c1C 15119507 343041514 /nfs/dbraw/zinc/04/15/14/343041514.db2.gz MHURFZVFYYDDNL-UHFFFAOYSA-N -1 0 151.165 2.407 50 0 AEAARM Cc1ccc(OCCC(=O)[O-])c(C)c1 11798203 343024390 /nfs/dbraw/zinc/02/43/90/343024390.db2.gz FOIVIMILEOKLCH-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM Cc1nc(C(C)C)sc1C(=O)[O-] 11760912 343024601 /nfs/dbraw/zinc/02/46/01/343024601.db2.gz MLCHZLUFNGBRSL-UHFFFAOYSA-N -1 0 185.248 2.273 50 0 in-vitro AEAARM Cc1ccc(OCCC(=O)[O-])cc1C 11864237 343025441 /nfs/dbraw/zinc/02/54/41/343025441.db2.gz YDFLEOPCOYQELR-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM CC(C)[C@@H](Oc1ccccc1)C(=O)[O-] 11955504 343027254 /nfs/dbraw/zinc/02/72/54/343027254.db2.gz SACSRILQPQYFIJ-SNVBAGLBSA-N -1 0 194.230 2.175 50 0 in-vitro AEAARM Cc1cccc(OCCC(=O)[O-])c1C 11953600 343027286 /nfs/dbraw/zinc/02/72/86/343027286.db2.gz SALJXEHFNSBCNF-UHFFFAOYSA-N -1 0 194.230 2.157 50 0 in-vitro AEAARM CCc1ccccc1O[C@@H](C)C(=O)[O-] 11952385 343027314 /nfs/dbraw/zinc/02/73/14/343027314.db2.gz TTYJFBIZDVMEGK-QMMMGPOBSA-N -1 0 194.230 2.101 50 0 in-vitro AEAARM C[C@H](Cc1ccccc1F)C(=O)[O-] 11976460 343027553 /nfs/dbraw/zinc/02/75/53/343027553.db2.gz JDWUYNKWOVASPA-SSDOTTSWSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM C[C@H](Cc1ccc(F)cc1)C(=O)[O-] 11976472 343027566 /nfs/dbraw/zinc/02/75/66/343027566.db2.gz KPWBMCKJLTZFFT-SSDOTTSWSA-N -1 0 182.194 2.089 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])cc(C)c1F 12359262 343029185 /nfs/dbraw/zinc/02/91/85/343029185.db2.gz MIKQQYBBVDHPST-UHFFFAOYSA-N -1 0 168.167 2.141 50 0 in-vitro AEAARM Cc1ccc([S@](=O)[O-])cc1Cl 12408817 343030909 /nfs/dbraw/zinc/03/09/09/343030909.db2.gz KFVGMBKIBJRFLD-UHFFFAOYSA-N -1 0 190.651 2.229 50 0 AEAARM Cc1ccc(O)c2c1[C@@H](C)CC2=O 12504990 343031367 /nfs/dbraw/zinc/03/13/67/343031367.db2.gz DRHXUYFRRQUTNN-ZETCQYMHSA-N -1 0 176.215 2.391 50 0 in-vitro AEAARM O=C([O-])/C=C/c1cc2ccccc2[nH]1 12494290 343031509 /nfs/dbraw/zinc/03/15/09/343031509.db2.gz SXOUIMVOMIGLHO-AATRIKPKSA-N -1 0 187.198 2.266 50 0 endogenous,in-man AEAARM CC1=C(C)C[C@H](C(=O)[O-])CC1 13483724 343035213 /nfs/dbraw/zinc/03/52/13/343035213.db2.gz RKHBXKQTJHREJG-MRVPVSSYSA-N -1 0 154.209 2.208 50 0 AEAARM CC(C)c1ccc(O)c(C(=O)[O-])c1 13642063 343036631 /nfs/dbraw/zinc/03/66/31/343036631.db2.gz XAISONUNKQTASN-UHFFFAOYSA-N -1 0 180.203 2.214 50 0 in-vitro AEAARM Cc1ccc(C(C)(C)C(=O)[O-])cc1 14000279 343038240 /nfs/dbraw/zinc/03/82/40/343038240.db2.gz SHDBWXXRCCHGQD-UHFFFAOYSA-N -1 0 178.231 2.357 50 0 in-vitro AEAARM Cc1c[nH]c2ccc(C(=O)[O-])cc12 14001414 343038298 /nfs/dbraw/zinc/03/82/98/343038298.db2.gz NZUSFHSAVRYCPU-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1coc2ccc(C(=O)[O-])cc12 14983190 343040494 /nfs/dbraw/zinc/04/04/94/343040494.db2.gz ICGCSXAZTJXZAG-UHFFFAOYSA-N -1 0 176.171 2.439 50 0 AEAARM Cc1cccc(C2(C(=O)[O-])CC2)c1 15015267 343041121 /nfs/dbraw/zinc/04/11/21/343041121.db2.gz RUVWKLPXGCGYOR-UHFFFAOYSA-N -1 0 176.215 2.111 50 0 AEAARM Cc1cc(N=O)c(C)cc1O 15119508 343041308 /nfs/dbraw/zinc/04/13/08/343041308.db2.gz QYWLKBSOXZNRBF-UHFFFAOYSA-N -1 0 151.165 2.407 50 0 AEAARM Cc1cccc(C)c1N[C@H](C)C(=O)[O-] 16225665 343043704 /nfs/dbraw/zinc/04/37/04/343043704.db2.gz WMSDRWJBTDSIQR-SECBINFHSA-N -1 0 193.246 2.188 50 0 AEAARM Cc1c(F)ccc2cc(C(=O)[O-])[nH]c12 16941609 343045245 /nfs/dbraw/zinc/04/52/45/343045245.db2.gz NRDCCEUIQMXPSZ-UHFFFAOYSA-N -1 0 193.177 2.314 50 0 in-vitro AEAARM CC(C)(CC(=O)[O-])CC(F)F 17412132 343046924 /nfs/dbraw/zinc/04/69/24/343046924.db2.gz XPBUMYPXCRUPEH-UHFFFAOYSA-N -1 0 166.167 2.143 50 0 AEAARM O=C([O-])[C@@H]1[C@H]2C=CCCCC[C@@H]12 18068314 343047864 /nfs/dbraw/zinc/04/78/64/343047864.db2.gz IVLLSPWXSARWTH-DJLDLDEBSA-N -1 0 166.220 2.063 50 0 AEAARM CC1(C)C[C@]1(C(=O)[O-])c1ccccc1 19088139 343049216 /nfs/dbraw/zinc/04/92/16/343049216.db2.gz LWXTZDYJBKYJNP-GFCCVEGCSA-N -1 0 190.242 2.439 50 0 in-vitro AEAARM Cc1cc(C)cc(CCC(=O)[O-])c1 19088270 343049218 /nfs/dbraw/zinc/04/92/18/343049218.db2.gz CCPNDKXTGJGIIV-UHFFFAOYSA-N -1 0 178.231 2.321 50 0 in-vitro AEAARM CC1(C)C[C@@]1(C(=O)[O-])c1ccccc1 19088136 343049277 /nfs/dbraw/zinc/04/92/77/343049277.db2.gz LWXTZDYJBKYJNP-LBPRGKRZSA-N -1 0 190.242 2.439 50 0 in-vitro AEAARM Cc1c(C(=O)[O-])n(C)c2ccccc12 19093223 343051217 /nfs/dbraw/zinc/05/12/17/343051217.db2.gz GUAVXCSZSKSTBL-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM Cc1ccc([S-])cc1 19230140 343052007 /nfs/dbraw/zinc/05/20/07/343052007.db2.gz WLHCBQAPPJAULW-UHFFFAOYSA-N -1 0 124.208 2.284 50 0 AEAARM CC[C@H](C(=O)[O-])c1ccc(F)cc1 19726396 343058807 /nfs/dbraw/zinc/05/88/07/343058807.db2.gz KQKOJJNAHZCQRX-VIFPVBQESA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM Cc1[nH]c2ccc(F)cc2c1C(=O)[O-] 19724951 343059020 /nfs/dbraw/zinc/05/90/20/343059020.db2.gz IPAYHXNJUDRPLR-UHFFFAOYSA-N -1 0 193.177 2.314 50 0 in-vitro AEAARM CCc1cccc2c(C(=O)[O-])c[nH]c12 19841410 343062015 /nfs/dbraw/zinc/06/20/15/343062015.db2.gz YMTWREQDWBJODW-UHFFFAOYSA-N -1 0 189.214 2.429 50 0 in-vitro AEAARM CC1(C)COc2c(C(=O)[O-])cccc21 19911624 343064022 /nfs/dbraw/zinc/06/40/22/343064022.db2.gz ZLDFSCLOHGEFAD-UHFFFAOYSA-N -1 0 192.214 2.055 50 0 in-vitro AEAARM Cc1ccccc1C1(C(=O)[O-])CC1 20059062 343066645 /nfs/dbraw/zinc/06/66/45/343066645.db2.gz MNCZBOKUHKAUHT-UHFFFAOYSA-N -1 0 176.215 2.111 50 0 AEAARM CC(C)N(C)c1ccccc1C(=O)[O-] 20079985 343067219 /nfs/dbraw/zinc/06/72/19/343067219.db2.gz PVCXTJXGQVWCJU-UHFFFAOYSA-N -1 0 193.246 2.229 50 0 in-vitro AEAARM CC(C)N(C)c1ccc(C(=O)[O-])cc1 20079989 343067310 /nfs/dbraw/zinc/06/73/10/343067310.db2.gz RQVMZADDCWUOBG-UHFFFAOYSA-N -1 0 193.246 2.229 50 0 in-vitro AEAARM CC(C)Oc1ccc(C(=O)[O-])cc1F 20080496 343067311 /nfs/dbraw/zinc/06/73/11/343067311.db2.gz AFUBNDBLNISVBB-UHFFFAOYSA-N -1 0 198.193 2.311 50 0 in-vitro AEAARM Cc1cccc(C(F)(F)C(=O)[O-])c1 20213093 343069454 /nfs/dbraw/zinc/06/94/54/343069454.db2.gz GIIJCWPTHZQTEA-UHFFFAOYSA-N -1 0 186.157 2.171 50 0 AEAARM Cc1ccc(C(F)(F)C(=O)[O-])cc1 20213075 343069491 /nfs/dbraw/zinc/06/94/91/343069491.db2.gz MFPQENPQBLFBEK-UHFFFAOYSA-N -1 0 186.157 2.171 50 0 in-vitro AEAARM CCn1ccc2c(C(=O)[O-])cccc21 20215438 343069528 /nfs/dbraw/zinc/06/95/28/343069528.db2.gz FJYNRASKRRGIKZ-UHFFFAOYSA-N -1 0 189.214 2.359 50 0 AEAARM Cc1cc(F)ccc1[S-] 20247138 343070044 /nfs/dbraw/zinc/07/00/44/343070044.db2.gz ZEKNCCBACRDOAR-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 AEAARM C[C@H]1CCC[C@H](CC(=O)[O-])C1 20260019 343070278 /nfs/dbraw/zinc/07/02/78/343070278.db2.gz AEWINPKFTZLDHZ-YUMQZZPRSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM C[C@H]1CCC[C@@H](CC(=O)[O-])C1 20260017 343070456 /nfs/dbraw/zinc/07/04/56/343070456.db2.gz AEWINPKFTZLDHZ-JGVFFNPUSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM C[C@H](CC(=O)[O-])c1cccc(F)c1 20259937 343070468 /nfs/dbraw/zinc/07/04/68/343070468.db2.gz CVFYWUHOFYTCNJ-SSDOTTSWSA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM Cc1cccc2[nH]cc(C(=O)[O-])c12 20269195 343070820 /nfs/dbraw/zinc/07/08/20/343070820.db2.gz ADKWDRQMDHFTJP-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 AEAARM Cc1ccc2c(C(=O)[O-])c[nH]c2c1 20269197 343070850 /nfs/dbraw/zinc/07/08/50/343070850.db2.gz PHHZCIOPSFQASN-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM Cc1cccc2[nH]cc(CC(=O)[O-])c12 20269205 343070886 /nfs/dbraw/zinc/07/08/86/343070886.db2.gz HCJHZUYDCZGMHA-UHFFFAOYSA-N -1 0 189.214 2.103 50 0 in-vitro AEAARM CC(C)Nc1cccc(C(=O)[O-])c1 20284719 343071047 /nfs/dbraw/zinc/07/10/47/343071047.db2.gz WIOMEZXHQDYHJJ-UHFFFAOYSA-N -1 0 179.219 2.205 50 0 in-vitro AEAARM Cc1cc(C)cc(C2(C(=O)[O-])CC2)c1 20285163 343071405 /nfs/dbraw/zinc/07/14/05/343071405.db2.gz AEZQFJBQJQUQRA-UHFFFAOYSA-N -1 0 190.242 2.420 50 0 in-vitro AEAARM Cc1ccc(CCC(=O)[O-])s1 20329049 343071862 /nfs/dbraw/zinc/07/18/62/343071862.db2.gz ISSMIUCXAYRJPT-UHFFFAOYSA-N -1 0 170.233 2.074 50 0 in-vitro AEAARM Cc1cc(CCC(=O)[O-])cc(C)c1O 20424093 343072930 /nfs/dbraw/zinc/07/29/30/343072930.db2.gz ZDRQAOYVLZNSRC-UHFFFAOYSA-N -1 0 194.230 2.026 50 0 in-vitro AEAARM CC(C)c1ccc(C(=O)[O-])c(O)c1 20593724 343074320 /nfs/dbraw/zinc/07/43/20/343074320.db2.gz QHKBRMHTGGMYFC-UHFFFAOYSA-N -1 0 180.203 2.214 50 0 in-vitro AEAARM Cc1cccc2cc(C(=O)[O-])n(C)c12 21953306 343076309 /nfs/dbraw/zinc/07/63/09/343076309.db2.gz IORFLRMMPCRQJM-UHFFFAOYSA-N -1 0 189.214 2.185 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])cc2cccnc12 21958028 343076325 /nfs/dbraw/zinc/07/63/25/343076325.db2.gz KGSKTDIRLHAAMI-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1c(C(=O)[O-])[nH]c2c(F)cccc12 21953359 343076467 /nfs/dbraw/zinc/07/64/67/343076467.db2.gz ZKAOBZOWRSGANW-UHFFFAOYSA-N -1 0 193.177 2.314 50 0 in-vitro AEAARM CC/C=C(\CCC)C(=O)[O-] 22066124 343078062 /nfs/dbraw/zinc/07/80/62/343078062.db2.gz ZKNJEOBYOLUGKJ-FNORWQNLSA-N -1 0 142.198 2.208 50 0 endogenous,world AEAARM Cc1ccc(C(=O)[O-])c2cccnc12 22143838 343079368 /nfs/dbraw/zinc/07/93/68/343079368.db2.gz QJXFWYXZXLRASZ-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM CC(C)Sc1ncccc1C(=O)[O-] 22161944 343079875 /nfs/dbraw/zinc/07/98/75/343079875.db2.gz JYVRINFZNLIVSF-UHFFFAOYSA-N -1 0 197.259 2.280 50 0 in-vitro AEAARM CC[C@H](C)[C@H](C(=O)[O-])n1cccc1 22172251 343080203 /nfs/dbraw/zinc/08/02/03/343080203.db2.gz PKQHKIWRQMZUHQ-DTWKUNHWSA-N -1 0 181.235 2.160 50 0 in-vitro AEAARM Cc1cc(C(=O)[O-])c(C)n1CC1CC1 22212771 343080959 /nfs/dbraw/zinc/08/09/59/343080959.db2.gz IRPSDSAYDMWHCN-UHFFFAOYSA-N -1 0 193.246 2.213 50 0 in-vitro AEAARM Cc1ccnc2c(C(=O)[O-])cccc12 26441196 343087739 /nfs/dbraw/zinc/08/77/39/343087739.db2.gz QXIYMAYIEOSSJE-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM Cc1ccc2ccc(C(=O)[O-])nc2c1 26441109 343087899 /nfs/dbraw/zinc/08/78/99/343087899.db2.gz GPSSUARWYWJXCZ-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM CC1(C)[C@@H]2CC[C@@]1(C)C=C2C(=O)[O-] 26460520 343088353 /nfs/dbraw/zinc/08/83/53/343088353.db2.gz HNTSYTVEAHYEJK-KCJUWKMLSA-N -1 0 180.247 2.454 50 0 AEAARM C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)[O-] 26516245 343089622 /nfs/dbraw/zinc/08/96/22/343089622.db2.gz RTRWVORBUYECTG-VGMNWLOBSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM Cc1ccc2nc(Cl)[nH]c(=O)c2c1 26899555 343090659 /nfs/dbraw/zinc/09/06/59/343090659.db2.gz DBWWLIVMTPOJSB-UHFFFAOYSA-N -1 0 194.621 2.297 50 0 AEAARM Cc1cc(F)ccc1/C=C/C(=O)[O-] 28278591 343091965 /nfs/dbraw/zinc/09/19/65/343091965.db2.gz PYZZLFVFTBBWEK-HWKANZROSA-N -1 0 180.178 2.232 50 0 AEAARM CN(C)c1ccc([S-])cc1 31623425 343093815 /nfs/dbraw/zinc/09/38/15/343093815.db2.gz PQSBRHXGVPVYFJ-UHFFFAOYSA-N -1 0 153.250 2.041 50 0 in-vitro AEAARM Cc1cccc([C@@H]2C[C@H]2C(=O)[O-])c1 31829258 343094104 /nfs/dbraw/zinc/09/41/04/343094104.db2.gz UCXIWZIPSQJEPF-VHSXEESVSA-N -1 0 176.215 2.183 50 0 AEAARM CN(C)c1cccc([S-])c1 31829376 343094204 /nfs/dbraw/zinc/09/42/04/343094204.db2.gz XYWGNQJVOOIWCL-UHFFFAOYSA-N -1 0 153.250 2.041 50 0 AEAARM Cc1cccc2cc(C(=O)[O-])cnc12 32099220 343097752 /nfs/dbraw/zinc/09/77/52/343097752.db2.gz IKQVXJGBIGBKNW-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM Cc1ccc2cc(C(=O)[O-])cnc2c1 32099649 343097754 /nfs/dbraw/zinc/09/77/54/343097754.db2.gz QJHXTZODJCAGBE-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 in-vitro AEAARM CCn1c(C(=O)[O-])cc2sccc21 32500841 343102326 /nfs/dbraw/zinc/10/23/26/343102326.db2.gz URYHKRSVVAJTCH-UHFFFAOYSA-N -1 0 195.243 2.421 50 0 AEAARM Cc1[nH]c(C(F)(F)F)cc1C(=O)[O-] 32627358 343102608 /nfs/dbraw/zinc/10/26/08/343102608.db2.gz FZYQYTJVKWEWQJ-UHFFFAOYSA-N -1 0 193.124 2.040 50 0 in-vitro AEAARM CCCCc1nc(C)c(C(=O)[O-])s1 32627569 343102799 /nfs/dbraw/zinc/10/27/99/343102799.db2.gz LJKKXYIDMGLOKA-UHFFFAOYSA-N -1 0 199.275 2.492 50 0 in-vitro AEAARM CCc1cc(C(=O)[O-])ccc1F 32914689 343103812 /nfs/dbraw/zinc/10/38/12/343103812.db2.gz LUNPXEOUMUXBDU-UHFFFAOYSA-N -1 0 168.167 2.086 50 0 AEAARM CC1(CCCC(=O)[O-])CC1 33358745 343104221 /nfs/dbraw/zinc/10/42/21/343104221.db2.gz UWANZNIJWFYBDY-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 AEAARM Cc1cc(Cl)nc(C)c1C(=O)[O-] 33570027 343105485 /nfs/dbraw/zinc/10/54/85/343105485.db2.gz RBEYJNUECZLISX-UHFFFAOYSA-N -1 0 185.610 2.050 50 0 in-vitro AEAARM Cc1cccc([C@@H](C)C(=O)[O-])c1 33801100 343106714 /nfs/dbraw/zinc/10/67/14/343106714.db2.gz ZUWBVWNCAANKGU-MRVPVSSYSA-N -1 0 164.204 2.183 50 0 in-vitro AEAARM CC(C)c1ccc([S@@](=O)[O-])cc1 34099461 343110181 /nfs/dbraw/zinc/11/01/81/343110181.db2.gz USFOIOIINOTRFD-UHFFFAOYSA-N -1 0 184.260 2.391 50 0 AEAARM Cc1csc(Cl)c1C(=O)[O-] 34089284 343110208 /nfs/dbraw/zinc/11/02/08/343110208.db2.gz IOWVLJHLAVCWDP-UHFFFAOYSA-N -1 0 176.624 2.408 50 0 in-vitro AEAARM Cc1cc(Cl)cc(C(=O)[O-])c1 34110817 343110894 /nfs/dbraw/zinc/11/08/94/343110894.db2.gz MZUIOLZHUUHESU-UHFFFAOYSA-N -1 0 170.595 2.347 50 0 in-vitro AEAARM CC1(CC(=O)[O-])CCCCC1 34128466 343111296 /nfs/dbraw/zinc/11/12/96/343111296.db2.gz LTBPRPATSZONGJ-UHFFFAOYSA-N -1 0 156.225 2.432 50 0 in-vitro AEAARM CC1(C)CCC(C(=O)[O-])CC1 34189668 343113292 /nfs/dbraw/zinc/11/32/92/343113292.db2.gz KFFJRQIEECCAQS-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@H]1CCCC[C@H]1C(=O)[O-] 34214021 343113713 /nfs/dbraw/zinc/11/37/13/343113713.db2.gz BYSURPXRUHUJMH-JGVFFNPUSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC[C@H]1CCCC[C@@H]1C(=O)[O-] 34214019 343113778 /nfs/dbraw/zinc/11/37/78/343113778.db2.gz BYSURPXRUHUJMH-YUMQZZPRSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM Cc1c(Cl)ccc(C(=O)[O-])c1F 34528836 343121173 /nfs/dbraw/zinc/12/11/73/343121173.db2.gz COXKHUZMLXVVTE-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 in-vitro AEAARM CC1CCC(O[C@@H](C)C(=O)[O-])CC1 35222172 343130159 /nfs/dbraw/zinc/13/01/59/343130159.db2.gz RTFAVBJHODKJDX-MGURRDGZSA-N -1 0 186.251 2.055 50 0 in-vitro AEAARM CC(C)OCc1ccccc1C(=O)[O-] 35415231 343132928 /nfs/dbraw/zinc/13/29/28/343132928.db2.gz UXBQRNVDYNZQMX-UHFFFAOYSA-N -1 0 194.230 2.310 50 0 AEAARM CC(C)c1nccn1[C@H](C)CC(=O)[O-] 35741240 343138306 /nfs/dbraw/zinc/13/83/06/343138306.db2.gz GYXAIYKGSKSEMS-MRVPVSSYSA-N -1 0 196.250 2.042 50 0 AEAARM CC(C)c1nccn1[C@@H](C)CC(=O)[O-] 35741239 343138406 /nfs/dbraw/zinc/13/84/06/343138406.db2.gz GYXAIYKGSKSEMS-QMMMGPOBSA-N -1 0 196.250 2.042 50 0 AEAARM C[C@H](CSc1ccccc1)C(=O)[O-] 35756525 343138457 /nfs/dbraw/zinc/13/84/57/343138457.db2.gz UFPQPCFCVBHXFQ-MRVPVSSYSA-N -1 0 196.271 2.499 50 0 in-vitro AEAARM Cc1ccc([C@@H](C)C(=O)[O-])c(C)c1 36156330 343140615 /nfs/dbraw/zinc/14/06/15/343140615.db2.gz LVVAPTNDJWXUDI-SECBINFHSA-N -1 0 178.231 2.492 50 0 AEAARM CC1(CC(=O)[O-])CCCC1 36155315 343140801 /nfs/dbraw/zinc/14/08/01/343140801.db2.gz ZHQAIBYWBFMHHQ-UHFFFAOYSA-N -1 0 142.198 2.041 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])c1cc(F)ccc1F 36156490 343140934 /nfs/dbraw/zinc/14/09/34/343140934.db2.gz UAZZQZBWOSBFOW-YFKPBYRVSA-N -1 0 186.157 2.153 50 0 AEAARM CC1(C)CCC[C@]1(C)C(=O)[O-] 36447954 343145611 /nfs/dbraw/zinc/14/56/11/343145611.db2.gz RCRXFUAPDZIXLS-SECBINFHSA-N -1 0 156.225 2.287 50 0 AEAARM Cc1ccc([S-])c(F)c1 36533033 343146659 /nfs/dbraw/zinc/14/66/59/343146659.db2.gz VLXWEUASWRQBAY-UHFFFAOYSA-N -1 0 142.198 2.423 50 0 AEAARM Cc1c[nH]c2cccc(C(=O)[O-])c12 36533241 343146785 /nfs/dbraw/zinc/14/67/85/343146785.db2.gz JXAMZDOUELWKJK-UHFFFAOYSA-N -1 0 175.187 2.175 50 0 in-vitro AEAARM C[C@H]1C[C@@H]1c1ccc(C(=O)[O-])o1 36893274 343153183 /nfs/dbraw/zinc/15/31/83/343153183.db2.gz PZVUYARJEJLOEQ-WDSKDSINSA-N -1 0 166.176 2.101 50 0 in-vitro AEAARM C[C@H]1CCC(Cl)=C(C(=O)[O-])C1 36928103 343154783 /nfs/dbraw/zinc/15/47/83/343154783.db2.gz XXIXGILTWJTYND-YFKPBYRVSA-N -1 0 174.627 2.384 50 0 AEAARM Cc1nc(C(C)(C)C)sc1C(=O)[O-] 36928978 343155093 /nfs/dbraw/zinc/15/50/93/343155093.db2.gz YHLQWXNPKLIQMJ-UHFFFAOYSA-N -1 0 199.275 2.447 50 0 in-vitro AEAARM Cc1nc(C2CC2)sc1C(=O)[O-] 36928981 343155187 /nfs/dbraw/zinc/15/51/87/343155187.db2.gz PYBUBSXEEWCBEK-UHFFFAOYSA-N -1 0 183.232 2.027 50 0 in-vitro AEAARM Cc1cccc2c1ccn2CC(=O)[O-] 36947640 343155995 /nfs/dbraw/zinc/15/59/95/343155995.db2.gz NVALGQXRMNJDQV-UHFFFAOYSA-N -1 0 189.214 2.034 50 0 in-vitro AEAARM Cc1cn(CC(=O)[O-])c2ccccc12 37115702 343160423 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AEAARM CCc1ccc([C@H](OC)C(=O)[O-])cc1 147849526 344045436 /nfs/dbraw/zinc/04/54/36/344045436.db2.gz URDSCAFPMJBAAY-JTQLQIEISA-N -1 0 194.230 2.021 50 0 AEAARM CCc1ccc([C@@H](OC)C(=O)[O-])cc1 147849746 344045418 /nfs/dbraw/zinc/04/54/18/344045418.db2.gz URDSCAFPMJBAAY-SNVBAGLBSA-N -1 0 194.230 2.021 50 0 AEAARM CCc1ccc(C(=O)[O-])c(F)c1F 166849999 344290923 /nfs/dbraw/zinc/29/09/23/344290923.db2.gz YAFRUIMPERQEFC-UHFFFAOYSA-N -1 0 186.157 2.225 50 0 AEAARM Cc1c(F)ccc(Cl)c1C(=O)[O-] 167047210 344296245 /nfs/dbraw/zinc/29/62/45/344296245.db2.gz VGWHHHAMDCAJNQ-UHFFFAOYSA-N -1 0 188.585 2.486 50 0 AEAARM Cc1c(Cl)ccc([N+](=O)[O-])c1[O-] 168351700 344328947 /nfs/dbraw/zinc/32/89/47/344328947.db2.gz VJIHQZQXLANCBC-UHFFFAOYSA-N -1 0 187.582 2.262 50 0 AEAARM Cc1occc1SC(=O)[O-] 169240005 344349422 /nfs/dbraw/zinc/34/94/22/344349422.db2.gz VZXOTZJBKAUMFI-UHFFFAOYSA-N -1 0 158.178 2.358 50 0 AEAARM CSCCCCCCC(=O)[O-] 196249606 344356507 /nfs/dbraw/zinc/35/65/07/344356507.db2.gz NSJBWSPQSPXKLG-UHFFFAOYSA-N -1 0 176.281 2.385 50 0 AEAARM CCc1ccc(F)cc1C(=O)[O-] 204366011 344369664 /nfs/dbraw/zinc/36/96/64/344369664.db2.gz ATBIBYZHDBTPIN-UHFFFAOYSA-N -1 0 168.167 2.086 50 0 AEAARM CC(C)Oc1cc(F)ccc1C(=O)[O-] 208358778 344376589 /nfs/dbraw/zinc/37/65/89/344376589.db2.gz GULSFJYUOQECQP-UHFFFAOYSA-N -1 0 198.193 2.311 50 0 AEAARM COc1cc(Cl)cc(O)c1F 212680548 344380380 /nfs/dbraw/zinc/38/03/80/344380380.db2.gz AEGAJRNGTHEBGT-UHFFFAOYSA-N -1 0 176.574 2.193 50 0 AEAARM O=C([O-])c1cscc1C(F)F 212744391 344380412 /nfs/dbraw/zinc/38/04/12/344380412.db2.gz ADTXYVTWLRXPJM-UHFFFAOYSA-N -1 0 178.159 2.384 50 0 AEAARM CC1=C([O-])[C@@H](c2ccccc2)OC1=O 216536845 344398077 /nfs/dbraw/zinc/39/80/77/344398077.db2.gz SODPBFAFHYRKRA-SNVBAGLBSA-N -1 0 190.198 2.117 50 0 AEAARM CC[C@@H]1CCC[C@@]1(C)C(=O)[O-] 218135506 344409688 /nfs/dbraw/zinc/40/96/88/344409688.db2.gz YIRGPSLDJHOWJT-VXNVDRBHSA-N -1 0 156.225 2.287 50 0 AEAARM O=C([O-])c1ncccc1C1CCC1 219490944 344424475 /nfs/dbraw/zinc/42/44/75/344424475.db2.gz ZPHFRUWLRBGPGI-UHFFFAOYSA-N -1 0 177.203 2.047 50 0 AEAARM O=C([O-])C1CCC2(CC1)CC2(F)F 223643627 344461516 /nfs/dbraw/zinc/46/15/16/344461516.db2.gz RVASSHNVWZETBJ-UHFFFAOYSA-N -1 0 190.189 2.287 50 0 in-vitro AEAARM C[C@H]1CC([C@@H](F)C(=O)[O-])C[C@H](C)C1 224639269 344471403 /nfs/dbraw/zinc/47/14/03/344471403.db2.gz INDOWNYHOSMNLF-ZXFLCMHBSA-N -1 0 188.242 2.481 50 0 AEAARM C[C@@H]1CCC[C@H]([C@@H](F)C(=O)[O-])C1 224634172 344471475 /nfs/dbraw/zinc/47/14/75/344471475.db2.gz JJBXTLYMUAZMTR-GJMOJQLCSA-N -1 0 174.215 2.235 50 0 AEAARM C[C@]1(C(=O)[O-])[C@@H]2Cc3ccccc3[C@@H]21 225507808 344482345 /nfs/dbraw/zinc/48/23/45/344482345.db2.gz GLJUOVMZDLCEIZ-SCVCMEIPSA-N -1 0 188.226 2.047 50 0 in-vitro AEAARM C[C@H](C(=O)[O-])[C@@H]1CC[C@@H](C)C1 227553823 344534360 /nfs/dbraw/zinc/53/43/60/344534360.db2.gz IHRIEQDKBIYQBC-GJMOJQLCSA-N -1 0 156.225 2.143 50 0 AEAARM C[C@H](C(=O)[O-])[C@H]1CC[C@@H](C)C1 227553831 344534416 /nfs/dbraw/zinc/53/44/16/344534416.db2.gz IHRIEQDKBIYQBC-CSMHCCOUSA-N -1 0 156.225 2.143 50 0 AEAARM CCn1cc2cc(C(=O)[O-])sc2c1 238277916 344798644 /nfs/dbraw/zinc/79/86/44/344798644.db2.gz IKLNCMGQUJAFCC-UHFFFAOYSA-N -1 0 195.243 2.421 50 0 AEAARM C[C@H]1C[C@@H](C)C[C@H](C(=O)[O-])C1 238495043 344809507 /nfs/dbraw/zinc/80/95/07/344809507.db2.gz IBKKIFZBAGGCTR-JIGDXULJSA-N -1 0 156.225 2.143 50 0 in-vitro AEAARM C[C@]1(C(=O)[O-])[C@H]2Cc3ccccc3[C@H]21 238852536 344823696 /nfs/dbraw/zinc/82/36/96/344823696.db2.gz GLJUOVMZDLCEIZ-UMNHJUIQSA-N -1 0 188.226 2.047 50 0 in-vitro AEAARM C[C@H]1C[C@@H](C)C[C@H]([C@H](F)C(=O)[O-])C1 252102178 344885108 /nfs/dbraw/zinc/88/51/08/344885108.db2.gz INDOWNYHOSMNLF-KDXUFGMBSA-N -1 0 188.242 2.481 50 0 AEAARM C[C@H]1C[C@@H](C)C[C@H]([C@@H](F)C(=O)[O-])C1 252102179 344885187 /nfs/dbraw/zinc/88/51/87/344885187.db2.gz INDOWNYHOSMNLF-RYPBNFRJSA-N -1 0 188.242 2.481 50 0 AEAARM Cc1cc(F)cc([O-])c1Cl 306746804 345589176 /nfs/dbraw/zinc/58/91/76/345589176.db2.gz KHRWVGQACGJMOS-UHFFFAOYSA-N -1 0 160.575 2.493 50 0 AEAARM O=C([O-])[C@]1(c2ccccc2)C[C@@H](F)C1 307153865 345846498 /nfs/dbraw/zinc/84/64/98/345846498.db2.gz BHENDRRGGBDHDW-HOMQSWHASA-N -1 0 194.205 2.141 50 0 AEAARM Cc1cc(O)c(F)cc1Cl 307166836 345859015 /nfs/dbraw/zinc/85/90/15/345859015.db2.gz QCNVUJFQFFZMLN-UHFFFAOYSA-N -1 0 160.575 2.493 50 0 AEAARM O=C([O-])C[C@]12CCCC[C@H]1C2(F)F 390822064 346573586 /nfs/dbraw/zinc/57/35/86/346573586.db2.gz ZPDWLFIKKTUVNJ-HTRCEHHLSA-N -1 0 190.189 2.287 50 0 AEAARM Cc1cc(C(=O)[O-])cc2c1NCCC2 616578659 347104100 /nfs/dbraw/zinc/10/41/00/347104100.db2.gz PBVUYHOLSDGCPG-UHFFFAOYSA-N -1 0 191.230 2.051 50 0 AEAARM CCOc1ccc(/C=C/C(=O)[O-])cc1 87946 351269231 /nfs/dbraw/zinc/26/92/31/351269231.db2.gz DZLOUWYGNATKKZ-VMPITWQZSA-N -1 0 192.214 2.183 50 0 biogenic,in-vitro AEAARM O=c1ccc2cc(Cl)c([O-])cc2o1 57893 351269692 /nfs/dbraw/zinc/26/96/92/351269692.db2.gz CFVSMUGHMLAHRB-UHFFFAOYSA-N -1 0 196.589 2.152 50 0 biogenic,in-vitro AEAARM CCOc1ccccc1CCC(=O)[O-] 129382 351270516 /nfs/dbraw/zinc/27/05/16/351270516.db2.gz IBGXZMNEERGARC-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CCSc1ccc(C(=O)[O-])cc1 119866 351270550 /nfs/dbraw/zinc/27/05/50/351270550.db2.gz LDYCQBKCUOVGDA-UHFFFAOYSA-N -1 0 182.244 2.497 50 0 in-vitro AEAARM CCOc1ccc(CCC(=O)[O-])cc1 129386 351270886 /nfs/dbraw/zinc/27/08/86/351270886.db2.gz ZDSHOEQSCJOGCK-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM C[C@@H](SCc1ccccc1)C(=O)[O-] 136477 351270936 /nfs/dbraw/zinc/27/09/36/351270936.db2.gz QKHQITUHYKZKJI-MRVPVSSYSA-N -1 0 196.271 2.393 50 0 in-vitro AEAARM CCOc1ccccc1/C=C/C(=O)[O-] 156584 351271564 /nfs/dbraw/zinc/27/15/64/351271564.db2.gz UXTDCJJEJZCEBF-BQYQJAHWSA-N -1 0 192.214 2.183 50 0 in-vitro AEAARM S=C([S-])NCc1cccs1 164273 351272506 /nfs/dbraw/zinc/27/25/06/351272506.db2.gz LBJBKHJGVXDIQZ-UHFFFAOYSA-N -1 0 189.330 2.052 50 0 AEAARM OCc1cc(Cl)cc(Cl)c1O 161716 351272687 /nfs/dbraw/zinc/27/26/87/351272687.db2.gz DTJNPTWSVJSFRE-UHFFFAOYSA-N -1 0 193.029 2.191 50 0 AEAARM CC(C)COc1ccc(C(=O)[O-])cc1 280951 351274333 /nfs/dbraw/zinc/27/43/33/351274333.db2.gz WTIHDAFXKHTFEG-UHFFFAOYSA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM C[C@@H](Sc1cccs1)C(=O)[O-] 334230 351275587 /nfs/dbraw/zinc/27/55/87/351275587.db2.gz UBCAFGZJVJMJRF-RXMQYKEDSA-N -1 0 188.273 2.313 50 0 AEAARM Oc1ccccc1Br 388200 351276999 /nfs/dbraw/zinc/27/69/99/351276999.db2.gz VADKRMSMGWJZCF-UHFFFAOYSA-N -1 0 173.009 2.155 50 0 endogenous,in-man AEAARM CC(C)COc1cccc(C(=O)[O-])c1 372013 351277093 /nfs/dbraw/zinc/27/70/93/351277093.db2.gz HNFBIJQQSNTRRR-UHFFFAOYSA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM Oc1cc(O)c(Cl)cc1Cl 388201 351277252 /nfs/dbraw/zinc/27/72/52/351277252.db2.gz GRLQBYQELUWBIO-UHFFFAOYSA-N -1 0 179.002 2.405 50 0 AEAARM C[C@@H]1CCCC[C@H]1CC(=O)[O-] 392267 351277611 /nfs/dbraw/zinc/27/76/11/351277611.db2.gz XZOWBIJUQVPEKP-SFYZADRCSA-N -1 0 156.225 2.287 50 0 AEAARM [O-]c1cc(F)cc(F)c1Cl 389677 351277614 /nfs/dbraw/zinc/27/76/14/351277614.db2.gz ZQWULOHSTAQTKJ-UHFFFAOYSA-N -1 0 164.538 2.324 50 0 AEAARM [O-]c1cc(F)ccc1Br 389860 351277710 /nfs/dbraw/zinc/27/77/10/351277710.db2.gz HUVAOAVBKOVPBZ-UHFFFAOYSA-N -1 0 190.999 2.294 50 0 in-vitro AEAARM CC(C)=C[C@@H]1[C@H](C(=O)[O-])C1(C)C 402763 351278863 /nfs/dbraw/zinc/27/88/63/351278863.db2.gz XLOPRKKSAJMMEW-HTQZYQBOSA-N -1 0 168.236 2.309 50 0 biogenic,in-vitro AEAARM CC(C)=C[C@@H]1[C@@H](C(=O)[O-])C1(C)C 402761 351278938 /nfs/dbraw/zinc/27/89/38/351278938.db2.gz XLOPRKKSAJMMEW-SFYZADRCSA-N -1 0 168.236 2.309 50 0 biogenic,in-vitro AEAARM CC(C)=C[C@H]1[C@@H](C(=O)[O-])C1(C)C 402760 351278980 /nfs/dbraw/zinc/27/89/80/351278980.db2.gz XLOPRKKSAJMMEW-YUMQZZPRSA-N -1 0 168.236 2.309 50 0 biogenic,in-vitro AEAARM CC(C)=C[C@H]1[C@H](C(=O)[O-])C1(C)C 402762 351279357 /nfs/dbraw/zinc/27/93/57/351279357.db2.gz XLOPRKKSAJMMEW-JGVFFNPUSA-N -1 0 168.236 2.309 50 0 biogenic,in-vitro AEAARM Cc1ccc2[nH]cc(CC(=O)[O-])c2c1 1577686 351288505 /nfs/dbraw/zinc/28/85/05/351288505.db2.gz VYFDKXJAORBSAW-UHFFFAOYSA-N -1 0 189.214 2.103 50 0 in-vitro AEAARM CC(C)O[C@@H](C(=O)[O-])c1ccccc1 1587623 351289042 /nfs/dbraw/zinc/28/90/42/351289042.db2.gz JWSLLZBWSRRXGC-SNVBAGLBSA-N -1 0 194.230 2.237 50 0 in-vitro AEAARM S=C1[N-]C[C@H](c2ccccc2)S1 1589982 351289127 /nfs/dbraw/zinc/28/91/27/351289127.db2.gz OCZUTEPGPZTEOZ-MRVPVSSYSA-N -1 0 195.312 2.349 50 0 AEAARM O=Cc1ccc([O-])c2ccccc12 1593851 351289173 /nfs/dbraw/zinc/28/91/73/351289173.db2.gz LORPDGZOLAPNHP-UHFFFAOYSA-N -1 0 172.183 2.358 50 0 AEAARM CCOc1cccc(CCC(=O)[O-])c1 1606138 351290207 /nfs/dbraw/zinc/29/02/07/351290207.db2.gz GAMHAASXRNFGCJ-UHFFFAOYSA-N -1 0 194.230 2.103 50 0 in-vitro AEAARM CC(C)CCOC(=S)[S-] 1680424 351294274 /nfs/dbraw/zinc/29/42/74/351294274.db2.gz CONMNFZLRNYHIQ-UHFFFAOYSA-N -1 0 164.295 2.264 50 0 AEAARM C[C@@]1(CCC(=O)[O-])CCCCC1=O 1702320 351296018 /nfs/dbraw/zinc/29/60/18/351296018.db2.gz RZKZENSUUJRSKD-JTQLQIEISA-N -1 0 184.235 2.001 50 0 AEAARM CCSc1cccc(C(=O)[O-])c1 1704340 351296102 /nfs/dbraw/zinc/29/61/02/351296102.db2.gz MZRQSAWOIUBTQY-UHFFFAOYSA-N -1 0 182.244 2.497 50 0 AEAARM O=C([O-])/C=C/C1CCCCC1 1729050 351298556 /nfs/dbraw/zinc/29/85/56/351298556.db2.gz GYEYFOYXHNRMGO-VOTSOKGWSA-N -1 0 154.209 2.208 50 0 in-vitro AEAARM Oc1cccc2oc(=S)[n-]c12 1855248 351300350 /nfs/dbraw/zinc/30/03/50/351300350.db2.gz VNDCJUYCWFLPPM-UHFFFAOYSA-N -1 0 167.189 2.196 50 0 in-vitro AEAARM C[C@@H](O[P@@](C)(=O)[O-])C(C)(C)C 2034396 351302132 /nfs/dbraw/zinc/30/21/32/351302132.db2.gz BLALDUPQYCGKAG-ZCFIWIBFSA-N -1 0 180.184 2.253 50 0 AEAARM S=C1[N-]C[C@@H](c2ccccc2)S1 2046147 351303345 /nfs/dbraw/zinc/30/33/45/351303345.db2.gz OCZUTEPGPZTEOZ-QMMMGPOBSA-N -1 0 195.312 2.349 50 0 AEAARM Cc1ccc(/C=C/C(=O)[O-])cc1F 2382057 351306335 /nfs/dbraw/zinc/30/63/35/351306335.db2.gz DVZABKDWMCAVGE-SNAWJCMRSA-N -1 0 180.178 2.232 50 0 in-vitro AEAARM O=c1cc([O-])c2ccc(Cl)cc2o1 2524566 351307972 /nfs/dbraw/zinc/30/79/72/351307972.db2.gz PKVBFOLFCIJRRE-UHFFFAOYSA-N -1 0 196.589 2.152 50 0 AEAARM O=Cc1ccc([O-])c(C(F)(F)F)c1 2572875 351313018 /nfs/dbraw/zinc/31/30/18/351313018.db2.gz ZLMUFCNWTPSOSN-UHFFFAOYSA-N -1 0 190.120 2.224 50 0 in-vitro AEAARM [O-]c1cc(F)ccc1Cl 2584351 351314081 /nfs/dbraw/zinc/31/40/81/351314081.db2.gz CMQOZIKIOASEIN-UHFFFAOYSA-N -1 0 146.548 2.185 50 0 in-vitro AEAARM CC(C)CCCCC(=O)[O-] 2584579 351314466 /nfs/dbraw/zinc/31/44/66/351314466.db2.gz OEOIWYCWCDBOPA-UHFFFAOYSA-N -1 0 144.214 2.287 50 0 endogenous,in-man AEAARM C[C@H](O)CCCCCCCC(=O)[O-] 3074808 351315692 /nfs/dbraw/zinc/31/56/92/351315692.db2.gz UOQXHXSPGSKEGI-VIFPVBQESA-N -1 0 188.267 2.183 50 0 endogenous,in-man AEAARM Cc1ccc(C)c(SCC(=O)[O-])c1 3078594 351315732 /nfs/dbraw/zinc/31/57/32/351315732.db2.gz PTOYIPIESDHKSH-UHFFFAOYSA-N -1 0 196.271 2.480 50 0 AEAARM CCP(=O)(CC)c1ccccc1[O-] 3165349 351316682 /nfs/dbraw/zinc/31/66/82/351316682.db2.gz UJRUHEGTDJXEHA-UHFFFAOYSA-N -1 0 198.202 2.420 50 0 AEAARM CCSc1ccc(CC(=O)[O-])cc1 3750854 351320834 /nfs/dbraw/zinc/32/08/34/351320834.db2.gz ZVLYXVZYZDRFND-UHFFFAOYSA-N -1 0 196.271 2.426 50 0 in-vitro AEAARM C[C@@H]1Oc2c(C(=O)[O-])cccc2[C@@H]1C 4100642 351324769 /nfs/dbraw/zinc/32/47/69/351324769.db2.gz NDHRSRDLHFRGSK-RQJHMYQMSA-N -1 0 192.214 2.269 50 0 in-vitro AEAARM C[C@@H]1Oc2c(C(=O)[O-])cccc2[C@H]1C 4100641 351324916 /nfs/dbraw/zinc/32/49/16/351324916.db2.gz NDHRSRDLHFRGSK-BQBZGAKWSA-N -1 0 192.214 2.269 50 0 in-vitro AEAARM C[C@@H](Sc1ccccc1)C(=O)[O-] 4200488 351324938 /nfs/dbraw/zinc/32/49/38/351324938.db2.gz SMVCUJHUXYLBIQ-SSDOTTSWSA-N -1 0 182.244 2.252 50 0 AEAARM CCSc1ccccc1C(=O)[O-] 4205620 351325597 /nfs/dbraw/zinc/32/55/97/351325597.db2.gz GLGKZKZNXSHACI-UHFFFAOYSA-N -1 0 182.244 2.497 50 0 in-vitro AEAARM CC(C)(Oc1ccc(F)cc1)C(=O)[O-] 4204628 351325880 /nfs/dbraw/zinc/32/58/80/351325880.db2.gz PXVNKPIQJZZEMO-UHFFFAOYSA-N -1 0 198.193 2.068 50 0 in-vitro AEAARM C[C@@H]1C[C@@H]1c1ccc(CCC(=O)[O-])o1 4219158 351326013 /nfs/dbraw/zinc/32/60/13/351326013.db2.gz 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/nfs/dbraw/zinc/34/18/61/351341861.db2.gz WITYIAHCBUYCSY-UHFFFAOYSA-N -1 0 168.246 2.354 50 0 in-vitro AEAARM [O-]c1c(Cl)cc(CO)cc1Cl 6091209 351349043 /nfs/dbraw/zinc/34/90/43/351349043.db2.gz SQKUSGDAQJJKBT-UHFFFAOYSA-N -1 0 193.029 2.191 50 0 AEAARM C[C@@H]1CC(C)(C)[N-]C(=S)S1 6504718 351352737 /nfs/dbraw/zinc/35/27/37/351352737.db2.gz KHBARPADEJDEFK-RXMQYKEDSA-N -1 0 175.322 2.165 50 0 AEAARM CC(C)(C)c1csc(CC(=O)[O-])n1 6832406 351354036 /nfs/dbraw/zinc/35/40/36/351354036.db2.gz LTROLTMUJHXUTB-UHFFFAOYSA-N -1 0 199.275 2.068 50 0 in-vitro AEAARM CC(C)CNc1ccccc1C(=O)[O-] 8703081 351357531 /nfs/dbraw/zinc/35/75/31/351357531.db2.gz AUXAEDNEZJCEJL-UHFFFAOYSA-N -1 0 193.246 2.453 50 0 in-vitro AEAARM CC[C@@H](C(=O)[O-])c1ccc(OC)cc1 12357203 351363357 /nfs/dbraw/zinc/36/33/57/351363357.db2.gz SHXBXUJGKPPUOS-SNVBAGLBSA-N -1 0 194.230 2.273 50 0 in-vitro AEAARM S=c1[n-]c2ccccc2o1 12341569 351363678 /nfs/dbraw/zinc/36/36/78/351363678.db2.gz FLFWJIBUZQARMD-UHFFFAOYSA-N -1 0 151.190 2.490 50 0 in-vitro AEAARM CC(C)COc1ccccc1C(=O)[O-] 12403759 351365229 /nfs/dbraw/zinc/36/52/29/351365229.db2.gz SUSANQWSCSKXPF-UHFFFAOYSA-N -1 0 194.230 2.420 50 0 in-vitro AEAARM CC[C@@H](C)[C@@H](C(=O)[O-])n1cccc1 12404604 351365509 /nfs/dbraw/zinc/36/55/09/351365509.db2.gz PKQHKIWRQMZUHQ-BDAKNGLRSA-N -1 0 181.235 2.160 50 0 in-vitro AEAARM O=c1ccn(-c2ccc(Cl)cc2)[n-]1 14985503 351376815 /nfs/dbraw/zinc/37/68/15/351376815.db2.gz DRENHOMDLNJDOG-UHFFFAOYSA-N -1 0 194.621 2.231 50 0 AEAARM S=C1[N-][C@@H](c2ccccc2)CS1 15021158 351378006 /nfs/dbraw/zinc/37/80/06/351378006.db2.gz IEXSISKCCADMLK-MRVPVSSYSA-N -1 0 195.312 2.349 50 0 in-vitro AEAARM S=C1[N-][C@H](c2ccccc2)CS1 15021160 351378040 /nfs/dbraw/zinc/37/80/40/351378040.db2.gz IEXSISKCCADMLK-QMMMGPOBSA-N -1 0 195.312 2.349 50 0 in-vitro AEAARM O=[S@]([O-])c1ccc2ccccc2c1 15524570 351379171 /nfs/dbraw/zinc/37/91/71/351379171.db2.gz LTSBKUWFXANFCU-UHFFFAOYSA-N -1 0 192.239 2.420 50 0 AEAARM CC[C@@H](C(=O)[O-])c1ccc(F)cc1 19726395 351393333 /nfs/dbraw/zinc/39/33/33/351393333.db2.gz KQKOJJNAHZCQRX-SECBINFHSA-N -1 0 182.194 2.404 50 0 in-vitro AEAARM C[C@@H]1C[C@H](C(=O)[O-])[C@@H]2CCC[C@@H]12 19908794 351397832 /nfs/dbraw/zinc/39/78/32/351397832.db2.gz ALROYFVGHBWREY-XAVMHZPKSA-N -1 0 168.236 2.143 50 0 AEAARM CCOc1ccc([S-])cc1 20268573 351402396 /nfs/dbraw/zinc/40/23/96/351402396.db2.gz OXWOIUVGAWIZQQ-UHFFFAOYSA-N -1 0 154.234 2.374 50 0 in-vitro AEAARM C[C@@H]1CCC[C@@H](CC(=O)[O-])C1 20260016 351402565 /nfs/dbraw/zinc/40/25/65/351402565.db2.gz AEWINPKFTZLDHZ-HTQZYQBOSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC(C)C[C@@H](C)CC(=O)[O-] 20259963 351402953 /nfs/dbraw/zinc/40/29/53/351402953.db2.gz KTWWTCBUJPAASC-SSDOTTSWSA-N -1 0 144.214 2.143 50 0 in-vitro AEAARM CC(C)CNc1cccc(C(=O)[O-])c1 20284829 351404226 /nfs/dbraw/zinc/40/42/26/351404226.db2.gz NIPXJBKVFPEHNL-UHFFFAOYSA-N -1 0 193.246 2.453 50 0 AEAARM [O-]c1cc(F)cc2ccoc12 21985391 351410216 /nfs/dbraw/zinc/41/02/16/351410216.db2.gz WUXXSCOCIVMVEM-UHFFFAOYSA-N -1 0 152.124 2.278 50 0 AEAARM CCOc1ccc(C(=O)[O-])cc1C 22250578 351413365 /nfs/dbraw/zinc/41/33/65/351413365.db2.gz TXBBASAAFCRUQU-UHFFFAOYSA-N -1 0 180.203 2.092 50 0 in-vitro AEAARM CC[C@@H](C)[C@H](C(=O)[O-])n1cccc1 22172248 351413923 /nfs/dbraw/zinc/41/39/23/351413923.db2.gz PKQHKIWRQMZUHQ-RKDXNWHRSA-N -1 0 181.235 2.160 50 0 in-vitro AEAARM [O-]c1cc(Cl)cnc1Cl 34016828 351433390 /nfs/dbraw/zinc/43/33/90/351433390.db2.gz UZTLKHQBGBOLIX-UHFFFAOYSA-N -1 0 163.991 2.094 50 0 in-vitro AEAARM S=c1[n-]nc(Cc2cccs2)o1 34964334 351446944 /nfs/dbraw/zinc/44/69/44/351446944.db2.gz DUKHEHAKISALTO-UHFFFAOYSA-N -1 0 198.272 2.011 50 0 AEAARM CC(C)CCc1nc(C(=O)[O-])cs1 36220725 351455439 /nfs/dbraw/zinc/45/54/39/351455439.db2.gz MJRIPLBETMPHQK-UHFFFAOYSA-N -1 0 199.275 2.430 50 0 AEAARM C[C@@H]1C[C@@H]1c1ccc(C(=O)[O-])o1 36893273 351459742 /nfs/dbraw/zinc/45/97/42/351459742.db2.gz PZVUYARJEJLOEQ-RITPCOANSA-N -1 0 166.176 2.101 50 0 in-vitro AEAARM C[C@@H]1C[C@H]1c1ccc(C(=O)[O-])o1 36893275 351460019 /nfs/dbraw/zinc/46/00/19/351460019.db2.gz PZVUYARJEJLOEQ-PHDIDXHHSA-N -1 0 166.176 2.101 50 0 in-vitro AEAARM C[C@@H]1CCC(Cl)=C(C(=O)[O-])C1 36928102 351461338 /nfs/dbraw/zinc/46/13/38/351461338.db2.gz XXIXGILTWJTYND-RXMQYKEDSA-N -1 0 174.627 2.384 50 0 AEAARM O=c1nc(-c2ccccc2Cl)[n-]o1 37926824 351477091 /nfs/dbraw/zinc/47/70/91/351477091.db2.gz KICRLMZFAZGWTM-UHFFFAOYSA-N -1 0 196.593 2.096 50 0 in-vitro AEAARM O=c1cc([O-])c2c(Cl)cccc2o1 38283498 351480433 /nfs/dbraw/zinc/48/04/33/351480433.db2.gz IEAZCJCNBVWFII-UHFFFAOYSA-N -1 0 196.589 2.152 50 0 AEAARM O=C([O-])[C@@H]1Cc2c(Cl)cccc21 38434406 351481434 /nfs/dbraw/zinc/48/14/34/351481434.db2.gz HICLKCKBGFUQCW-SSDOTTSWSA-N -1 0 182.606 2.064 50 0 AEAARM CC[C@@H](C(=O)[O-])c1ccc(C=O)cc1 39120450 351493678 /nfs/dbraw/zinc/49/36/78/351493678.db2.gz KYVCHIBXWDIGLZ-SNVBAGLBSA-N -1 0 192.214 2.077 50 0 AEAARM C[C@@H]1c2ccccc2C[C@H]1C(=O)[O-] 39212715 351498255 /nfs/dbraw/zinc/49/82/55/351498255.db2.gz IHSLASJHLBMFJC-GMSGAONNSA-N -1 0 176.215 2.047 50 0 AEAARM C[C@@H]1c2ccccc2C[C@@H]1C(=O)[O-] 39212713 351498057 /nfs/dbraw/zinc/49/80/57/351498057.db2.gz IHSLASJHLBMFJC-XCBNKYQSSA-N -1 0 176.215 2.047 50 0 AEAARM CC[C@@H](C(=O)[O-])c1ccccc1F 41201948 351517182 /nfs/dbraw/zinc/51/71/82/351517182.db2.gz CTOTUHUHXLZDPP-SSDOTTSWSA-N -1 0 182.194 2.404 50 0 AEAARM C[C@@H](OC1CCCCCC1)C(=O)[O-] 42267869 351521497 /nfs/dbraw/zinc/52/14/97/351521497.db2.gz PKPHSTWFLKFNJV-MRVPVSSYSA-N -1 0 186.251 2.199 50 0 in-vitro AEAARM [O-]c1cc(F)ccc1-c1ccno1 44672067 351539602 /nfs/dbraw/zinc/53/96/02/351539602.db2.gz GUFRQKICXZBJQH-UHFFFAOYSA-N -1 0 179.150 2.186 50 0 AEAARM CC(C)C(=O)c1ccc([O-])cc1F 44830811 351541006 /nfs/dbraw/zinc/54/10/06/351541006.db2.gz OXTNGONZGVZSEC-UHFFFAOYSA-N -1 0 182.194 2.370 50 0 AEAARM Oc1ccc2[n-]c(=S)sc2c1 45237300 351543228 /nfs/dbraw/zinc/54/32/28/351543228.db2.gz SZNXHOMOAFJDRV-UHFFFAOYSA-N -1 0 183.257 2.291 50 0 AEAARM C[C@@]1(C(=O)[O-])CCCc2ccccc21 47844200 351546316 /nfs/dbraw/zinc/54/63/16/351546316.db2.gz GKAFAFBEKXKBLN-GFCCVEGCSA-N -1 0 190.242 2.365 50 0 in-vitro AEAARM Cc1cc(CCC(=O)[O-])c(C)s1 49685273 351548911 /nfs/dbraw/zinc/54/89/11/351548911.db2.gz ZCRYXIKBRYFHLM-UHFFFAOYSA-N -1 0 184.260 2.382 50 0 AEAARM CCOc1cc(C(=O)[O-])ccc1C 49934231 351550909 /nfs/dbraw/zinc/55/09/09/351550909.db2.gz VLHHMGNQUJZGHE-UHFFFAOYSA-N -1 0 180.203 2.092 50 0 in-vitro AEAARM [O-]c1cnc(Cl)cc1Cl 66327909 351592806 /nfs/dbraw/zinc/59/28/06/351592806.db2.gz GJPWOBLZTKMZFN-UHFFFAOYSA-N -1 0 163.991 2.094 50 0 in-vitro AEAARM O=Cc1ccc([O-])cc1C(F)(F)F 66325510 351593492 /nfs/dbraw/zinc/59/34/92/351593492.db2.gz MOZHNMRPBKZURU-UHFFFAOYSA-N -1 0 190.120 2.224 50 0 in-vitro AEAARM C[C@@H]1CCc2cccc(C(=O)[O-])c2N1 70641663 351605086 /nfs/dbraw/zinc/60/50/86/351605086.db2.gz XVUIDKYQOULPKJ-SSDOTTSWSA-N -1 0 191.230 2.131 50 0 in-vitro AEAARM CCOc1ccc(C(=O)[O-])c(C)c1 71453372 351610931 /nfs/dbraw/zinc/61/09/31/351610931.db2.gz NPJNAEZUNKBQET-UHFFFAOYSA-N -1 0 180.203 2.092 50 0 AEAARM CC(C)CC1(C(=O)[O-])CCC1 71256942 351610844 /nfs/dbraw/zinc/61/08/44/351610844.db2.gz USBGKMQRCNIFRV-UHFFFAOYSA-N -1 0 156.225 2.287 50 0 in-vitro AEAARM CC(C)(Nc1ccccc1)[P@@H](=O)[O-] 71774336 351613090 /nfs/dbraw/zinc/61/30/90/351613090.db2.gz QFKIBXZORARTEH-UHFFFAOYSA-N -1 0 199.190 2.302 50 0 AEAARM C[C@@]1(C(=O)[O-])CCc2ccccc2C1 71790771 351613712 /nfs/dbraw/zinc/61/37/12/351613712.db2.gz NZWGWZMCDWLRON-GFCCVEGCSA-N -1 0 190.242 2.266 50 0 in-vitro AEAARM Cc1cccc2c(C(=O)[O-])nccc12 74279585 351620441 /nfs/dbraw/zinc/62/04/41/351620441.db2.gz LPOPIJMVSXLDBN-UHFFFAOYSA-N -1 0 187.198 2.241 50 0 AEAARM C[C@@H]1CC(C(=O)[O-])C[C@@H](C)C1 82830901 351642206 /nfs/dbraw/zinc/64/22/06/351642206.db2.gz IBKKIFZBAGGCTR-BQBZGAKWSA-N -1 0 156.225 2.143 50 0 in-vitro AEAARM O=C([O-])[C@@H]1CC[C@@H]1c1ccc(F)cc1 87925059 351660469 /nfs/dbraw/zinc/66/04/69/351660469.db2.gz MABRDUWQBLUQEV-NXEZZACHSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=C([O-])[C@H]1CC[C@H]1c1ccc(F)cc1 87925056 351660616 /nfs/dbraw/zinc/66/06/16/351660616.db2.gz MABRDUWQBLUQEV-UWVGGRQHSA-N -1 0 194.205 2.404 50 0 in-vitro AEAARM O=[S@]([O-])c1cccc(Cl)c1F 95483760 351669736 /nfs/dbraw/zinc/66/97/36/351669736.db2.gz LDELTEKWKPNTJY-UHFFFAOYSA-N -1 0 194.614 2.060 50 0 AEAARM O=[S@]([O-])c1cc(Cl)ccc1F 95483763 351669750 /nfs/dbraw/zinc/66/97/50/351669750.db2.gz SFULXFZOIDRILE-UHFFFAOYSA-N -1 0 194.614 2.060 50 0 AEAARM O=[S@]([O-])c1ccc(F)c(Cl)c1 95483761 351670263 /nfs/dbraw/zinc/67/02/63/351670263.db2.gz ZPRZKHDCZLUCJH-UHFFFAOYSA-N -1 0 194.614 2.060 50 0 AEAARM O=c1cc([O-])c2cc(Cl)ccc2o1 100030577 351687550 /nfs/dbraw/zinc/68/75/50/351687550.db2.gz HUMZENGQNOATEQ-UHFFFAOYSA-N -1 0 196.589 2.152 50 0 biogenic,in-vitro AEAARM O=c1cc([O-])c2ccc(Cl)cc2[nH]1 100291119 351694356 /nfs/dbraw/zinc/69/43/56/351694356.db2.gz XGNGQJXCUMPRHN-UHFFFAOYSA-N -1 0 195.605 2.299 50 0 AEAARM C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)[O-])C1 101398310 351705353 /nfs/dbraw/zinc/70/53/53/351705353.db2.gz 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