smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c([S-])c1C 34371381 537790606 /nfs/dbraw/zinc/79/06/06/537790606.db2.gz XVSJTVAPLGSCSK-UHFFFAOYSA-N -1 0 152.262 2.901 50 0 AFAARM CCc1ccc([S-])c(OC)c1 35530604 537798087 /nfs/dbraw/zinc/79/80/87/537798087.db2.gz DQQMJUBRSQMHHV-UHFFFAOYSA-N -1 0 168.261 2.546 50 0 AFAARM CC[C@H](C(=O)[O-])[C@H]1CC[C@H](C)C1 685951719 537832089 /nfs/dbraw/zinc/83/20/89/537832089.db2.gz ZNWRQNUVCSLOSZ-CIUDSAMLSA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C(=O)[O-])[C@@H]1CC[C@H](C)C1 685951724 537832361 /nfs/dbraw/zinc/83/23/61/537832361.db2.gz ZNWRQNUVCSLOSZ-YIZRAAEISA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C(=O)[O-])[C@@H]1CC[C@@H](C)C1 685951720 537833402 /nfs/dbraw/zinc/83/34/02/537833402.db2.gz ZNWRQNUVCSLOSZ-HLTSFMKQSA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C(=O)[O-])[C@H]1CC[C@@H](C)C1 685951722 537833694 /nfs/dbraw/zinc/83/36/94/537833694.db2.gz ZNWRQNUVCSLOSZ-VGMNWLOBSA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C)c1ccc([S@@](=O)[O-])cc1 72986173 537866102 /nfs/dbraw/zinc/86/61/02/537866102.db2.gz HZVWPDWBGHRZMI-QMMMGPOBSA-N -1 0 198.287 2.781 50 0 AFAARM O=C([O-])c1ccc(C2CCC2)s1 74300565 537867885 /nfs/dbraw/zinc/86/78/85/537867885.db2.gz GDAXOWOVGLVTPO-UHFFFAOYSA-N -1 0 182.244 2.714 50 0 AFAARM CC[C@@H](C)c1ccc([S@@](=O)[O-])cc1 82531187 537885032 /nfs/dbraw/zinc/88/50/32/537885032.db2.gz HZVWPDWBGHRZMI-MRVPVSSYSA-N -1 0 198.287 2.781 50 0 AFAARM C[C@H]1C[C@@H](CC(=O)[O-])CC[C@H]1C 82836198 537888413 /nfs/dbraw/zinc/88/84/13/537888413.db2.gz NDLNYVBNKQVKIM-VGMNWLOBSA-N -1 0 170.252 2.533 50 0 AFAARM C[C@@H]1CC(CC(=O)[O-])C[C@@H](C)C1 82830344 537888577 /nfs/dbraw/zinc/88/85/77/537888577.db2.gz SAPDLXARPDCUQI-YUMQZZPRSA-N -1 0 170.252 2.533 50 0 AFAARM C[C@H]1C[C@H](CC(=O)[O-])CC[C@H]1C 82836202 537889543 /nfs/dbraw/zinc/88/95/43/537889543.db2.gz NDLNYVBNKQVKIM-HRDYMLBCSA-N -1 0 170.252 2.533 50 0 AFAARM C[C@H]1CC(CC(=O)[O-])C[C@H](C)C1 82830345 537890790 /nfs/dbraw/zinc/89/07/90/537890790.db2.gz SAPDLXARPDCUQI-HTQZYQBOSA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C(=O)[O-])[C@H]1CCC[C@H](C)C1 83822797 537901680 /nfs/dbraw/zinc/90/16/80/537901680.db2.gz MJGBBPHDKHWBDT-GUBZILKMSA-N -1 0 184.279 2.924 50 0 AFAARM CC[C@H](C(=O)[O-])[C@@H]1CCC[C@H](C)C1 83822793 537904136 /nfs/dbraw/zinc/90/41/36/537904136.db2.gz MJGBBPHDKHWBDT-AEJSXWLSSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@@H]1CCC[C@H]([C@@H](C)C(=O)[O-])C1 86338227 537930001 /nfs/dbraw/zinc/93/00/01/537930001.db2.gz BGPAVAOBLHLBRB-HLTSFMKQSA-N -1 0 170.252 2.533 50 0 AFAARM C[C@H]1CC([C@@H](C)C(=O)[O-])C[C@H](C)C1 86338095 537931592 /nfs/dbraw/zinc/93/15/92/537931592.db2.gz DPQASIODGLHIFG-IWSPIJDZSA-N -1 0 184.279 2.779 50 0 AFAARM CCC1CCC([C@H](C)C(=O)[O-])CC1 86338098 537931752 /nfs/dbraw/zinc/93/17/52/537931752.db2.gz QKHQJFSJZJASQI-IDKOKCKLSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@@H]1CCC[C@@H]([C@@H](C)C(=O)[O-])C1 86338230 537932197 /nfs/dbraw/zinc/93/21/97/537932197.db2.gz BGPAVAOBLHLBRB-IWSPIJDZSA-N -1 0 170.252 2.533 50 0 AFAARM CCC1CCC([C@@H](C)C(=O)[O-])CC1 86338097 537932214 /nfs/dbraw/zinc/93/22/14/537932214.db2.gz QKHQJFSJZJASQI-XNWIYYODSA-N -1 0 184.279 2.924 50 0 AFAARM CC1(C)CCC([C@@H](F)C(=O)[O-])CC1 88157517 537941124 /nfs/dbraw/zinc/94/11/24/537941124.db2.gz SEEDYNYLMJFWRV-MRVPVSSYSA-N -1 0 188.242 2.626 50 0 AFAARM CCC1CCC([C@@H](F)C(=O)[O-])CC1 88157259 537941551 /nfs/dbraw/zinc/94/15/51/537941551.db2.gz LKOYUWFQIZCOSG-AMDVSUOASA-N -1 0 188.242 2.626 50 0 AFAARM CCC1CCC([C@H](F)C(=O)[O-])CC1 88157258 537943080 /nfs/dbraw/zinc/94/30/80/537943080.db2.gz LKOYUWFQIZCOSG-HACHORDNSA-N -1 0 188.242 2.626 50 0 AFAARM CC1(C)CCC([C@H](F)C(=O)[O-])CC1 88157516 537943269 /nfs/dbraw/zinc/94/32/69/537943269.db2.gz SEEDYNYLMJFWRV-QMMMGPOBSA-N -1 0 188.242 2.626 50 0 AFAARM CCC(=O)C(C)=C([O-])c1cccs1 108858062 537965450 /nfs/dbraw/zinc/96/54/50/537965450.db2.gz TUXSVZDWZJKAPT-ZETCQYMHSA-N -1 0 196.271 2.546 50 0 AFAARM CCC(=O)C(C)=C([O-])c1cccs1 108858059 537965481 /nfs/dbraw/zinc/96/54/81/537965481.db2.gz TUXSVZDWZJKAPT-SSDOTTSWSA-N -1 0 196.271 2.546 50 0 AFAARM COc1cc(Cl)ccc1[S-] 113917348 537967019 /nfs/dbraw/zinc/96/70/19/537967019.db2.gz LYNWIROPIZGVRR-UHFFFAOYSA-N -1 0 174.652 2.637 50 0 AFAARM CCCc1ccccc1[S-] 114132622 537968922 /nfs/dbraw/zinc/96/89/22/537968922.db2.gz JPNXREVRYWWBDG-UHFFFAOYSA-N -1 0 152.262 2.928 50 0 AFAARM O=C([O-])c1ccc(Cl)c2occc12 115904186 537971373 /nfs/dbraw/zinc/97/13/73/537971373.db2.gz GVOZOHSZUJYIQL-UHFFFAOYSA-N -1 0 196.589 2.784 50 0 AFAARM CCN(CC)c1cccc([S-])c1 148843808 538007527 /nfs/dbraw/zinc/00/75/27/538007527.db2.gz ZAPMEBWMIXRJEW-UHFFFAOYSA-N -1 0 181.304 2.822 50 0 AFAARM Oc1cc(C(F)F)ccc1Cl 212786222 538191737 /nfs/dbraw/zinc/19/17/37/538191737.db2.gz FGEOUYRLPPYHKB-UHFFFAOYSA-N -1 0 178.565 2.983 50 0 AFAARM Cc1cc(C(=O)[O-])c(C2CC2)s1 669371619 538442441 /nfs/dbraw/zinc/44/24/41/538442441.db2.gz KPTRNBJIJKESOJ-UHFFFAOYSA-N -1 0 182.244 2.632 50 0 AFAARM Cc1ccc(C2(CC(=O)[O-])CC2)cc1 41204983 571981064 /nfs/dbraw/zinc/98/10/64/571981064.db2.gz BCXXRXVMJDNELY-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 AFAARM C[C@H](C(=O)[O-])[C@@H](C)c1ccc(F)cc1 74242325 573279574 /nfs/dbraw/zinc/27/95/74/573279574.db2.gz PJHOABNDOPVMNW-SFYZADRCSA-N -1 0 196.221 2.650 50 0 AFAARM C[C@@H](C1CCCCC1)[C@@H](C)C(=O)[O-] 74282854 573297762 /nfs/dbraw/zinc/29/77/62/573297762.db2.gz HXSPVOMVPFFKNL-RKDXNWHRSA-N -1 0 184.279 2.924 50 0 AFAARM CCCC(=O)C=C([O-])c1ccc(C)o1 42413583 573369229 /nfs/dbraw/zinc/36/92/29/573369229.db2.gz JLXBFBUZVXYMPX-UHFFFAOYSA-N -1 0 194.230 2.530 50 0 AFAARM CCC(=O)C=C([O-])c1ccc(C)s1 101835854 573885440 /nfs/dbraw/zinc/88/54/40/573885440.db2.gz QIIBHXMACWZTGA-UHFFFAOYSA-N -1 0 196.271 2.608 50 0 AFAARM O=C([O-])c1sc(Cl)cc1Cl 84308370 1169116894 /nfs/dbraw/zinc/11/68/94/1169116894.db2.gz DRFBPFKEXPWKSY-UHFFFAOYSA-N -1 0 197.042 2.753 50 0 in-vitro AFAARM CCCCCc1ncc(C(=O)[O-])s1 115512257 1169156078 /nfs/dbraw/zinc/15/60/78/1169156078.db2.gz JUAWFSIKJVERBY-UHFFFAOYSA-N -1 0 199.275 2.574 50 0 AFAARM C[C@H](c1ccccc1)[C@H](C)CC(=O)[O-] 766508 674077208 /nfs/dbraw/zinc/07/72/08/674077208.db2.gz XKYBANVIJAAGIL-ZJUUUORDSA-N -1 0 192.258 2.901 50 0 AFAARM CC(C)C1CCC(CC(=O)[O-])CC1 54557049 566258851 /nfs/dbraw/zinc/25/88/51/566258851.db2.gz UGIFYERZXYAHAS-UHFFFAOYSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C(=O)[O-])[C@H](F)c1ccccc1 257826818 566289856 /nfs/dbraw/zinc/28/98/56/566289856.db2.gz HRNNRRFJUGQSJL-SECBINFHSA-N -1 0 196.221 2.808 50 0 AFAARM CC(C)(C(=O)[O-])[C@@H](F)c1ccccc1 257826819 566289887 /nfs/dbraw/zinc/28/98/87/566289887.db2.gz HRNNRRFJUGQSJL-VIFPVBQESA-N -1 0 196.221 2.808 50 0 AFAARM CCC(CC)c1ccc(C(=O)[O-])o1 107170425 571802286 /nfs/dbraw/zinc/80/22/86/571802286.db2.gz GSFFLIRVMHEMSY-UHFFFAOYSA-N -1 0 182.219 2.881 50 0 AFAARM CC1(C(=O)[O-])C2CC3CC(C2)CC1C3 34539170 572091088 /nfs/dbraw/zinc/09/10/88/572091088.db2.gz SAZBTZFOGNIYBW-UHFFFAOYSA-N -1 0 194.274 2.533 50 0 AFAARM Cc1ccc([C@@H](C(=O)[O-])C2CC2)cc1 19726458 572193486 /nfs/dbraw/zinc/19/34/86/572193486.db2.gz WBFXOVCUTNVXQE-LLVKDONJSA-N -1 0 190.242 2.573 50 0 AFAARM Cc1ccc([C@H](C(=O)[O-])C2CC2)cc1 19726457 572194043 /nfs/dbraw/zinc/19/40/43/572194043.db2.gz WBFXOVCUTNVXQE-NSHDSACASA-N -1 0 190.242 2.573 50 0 AFAARM Cc1ccc(Cl)cc1CCC(=O)[O-] 36204125 572196702 /nfs/dbraw/zinc/19/67/02/572196702.db2.gz BXJUARFGIUVTFV-UHFFFAOYSA-N -1 0 198.649 2.666 50 0 AFAARM CCC1CCC(=CC(=O)[O-])CC1 20259907 572215454 /nfs/dbraw/zinc/21/54/54/572215454.db2.gz WLCGGTXECPHCOQ-UHFFFAOYSA-N -1 0 168.236 2.598 50 0 AFAARM CC1(C)CCc2cc(C(=O)[O-])ccc21 75579838 572872887 /nfs/dbraw/zinc/87/28/87/572872887.db2.gz SJCJFDDCEHANOL-UHFFFAOYSA-N -1 0 190.242 2.609 50 0 AFAARM Cc1cc(Cl)cc(C(=O)[O-])c1C 88077396 573065496 /nfs/dbraw/zinc/06/54/96/573065496.db2.gz FCTRILKPSCEECY-UHFFFAOYSA-N -1 0 184.622 2.655 50 0 AFAARM CCCC(=O)c1ccc([O-])c(F)c1 88120951 573070133 /nfs/dbraw/zinc/07/01/33/573070133.db2.gz PDDYHQXMLMKGFA-UHFFFAOYSA-N -1 0 182.194 2.514 50 0 AFAARM CC(C)CC(=O)c1ccc([O-])c(F)c1 88120950 573071381 /nfs/dbraw/zinc/07/13/81/573071381.db2.gz XZQJYAOXWYZUSK-UHFFFAOYSA-N -1 0 196.221 2.760 50 0 AFAARM CC(C)c1ccc(C(=O)[O-])cc1F 82667874 573155630 /nfs/dbraw/zinc/15/56/30/573155630.db2.gz QPDKPXGVEOIIEQ-UHFFFAOYSA-N -1 0 182.194 2.647 50 0 AFAARM C[C@H](c1ccc(F)cc1)[C@@H](C)C(=O)[O-] 74242323 573279697 /nfs/dbraw/zinc/27/96/97/573279697.db2.gz PJHOABNDOPVMNW-JGVFFNPUSA-N -1 0 196.221 2.650 50 0 AFAARM C[C@H](C(=O)[O-])[C@@H](C)C1CCCCC1 74282861 573300629 /nfs/dbraw/zinc/30/06/29/573300629.db2.gz HXSPVOMVPFFKNL-BDAKNGLRSA-N -1 0 184.279 2.924 50 0 AFAARM O=C([O-])c1cccc([C@H]2CC2(F)F)c1 258058650 573527956 /nfs/dbraw/zinc/52/79/56/573527956.db2.gz KONANCUVFMFIFD-MRVPVSSYSA-N -1 0 198.168 2.507 50 0 AFAARM O=C([O-])c1cccc([C@@H]2CC2(F)F)c1 258058655 573531220 /nfs/dbraw/zinc/53/12/20/573531220.db2.gz KONANCUVFMFIFD-QMMMGPOBSA-N -1 0 198.168 2.507 50 0 AFAARM CC1(C(=O)[O-])CCCCCCC1 83822668 573661592 /nfs/dbraw/zinc/66/15/92/573661592.db2.gz NVHVUKCFHWOQQR-UHFFFAOYSA-N -1 0 170.252 2.822 50 0 AFAARM CC(C)c1ccc(F)c(C(=O)[O-])c1 75838955 573703421 /nfs/dbraw/zinc/70/34/21/573703421.db2.gz ZPIVLRAQCWNILA-UHFFFAOYSA-N -1 0 182.194 2.647 50 0 AFAARM CCCC[C@H](C)CCC(=O)[O-] 1850363 574411560 /nfs/dbraw/zinc/41/15/60/574411560.db2.gz LEGGANXCVQPIAI-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 endogenous,in-man AFAARM CCCC[C@@H](C)CCC(=O)[O-] 1850362 574411577 /nfs/dbraw/zinc/41/15/77/574411577.db2.gz LEGGANXCVQPIAI-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 endogenous,in-man AFAARM S=c1[n-]c2ccccc2s1 18098783 574413929 /nfs/dbraw/zinc/41/39/29/574413929.db2.gz YXIWHUQXZSMYRE-UHFFFAOYSA-N -1 0 167.258 2.585 50 0 endogenous,in-man AFAARM Cc1cccc(C)c1[S-] 19735105 574413948 /nfs/dbraw/zinc/41/39/48/574413948.db2.gz QCLJODDRBGKIRW-UHFFFAOYSA-N -1 0 138.235 2.592 50 0 endogenous,in-man AFAARM CC(C)(C)c1c(F)cccc1C(=O)[O-] 146366385 582478807 /nfs/dbraw/zinc/47/88/07/582478807.db2.gz GYMPESLWWOJLMD-UHFFFAOYSA-N -1 0 196.221 2.821 50 0 AFAARM CCCC(=O)C=C([O-])c1cccs1 100280744 582491155 /nfs/dbraw/zinc/49/11/55/582491155.db2.gz JWOYZYLUCQTEIK-UHFFFAOYSA-N -1 0 196.271 2.690 50 0 AFAARM CCC(=O)C=C([O-])c1cccc(C)c1 41046961 582551338 /nfs/dbraw/zinc/55/13/38/582551338.db2.gz SWUMLMYLAPVVLW-UHFFFAOYSA-N -1 0 190.242 2.547 50 0 AFAARM CC[C@H](C(=O)[O-])[C@H]1CCC[C@@H](C)C1 227553134 582682926 /nfs/dbraw/zinc/68/29/26/582682926.db2.gz MJGBBPHDKHWBDT-UTLUCORTSA-N -1 0 184.279 2.924 50 0 AFAARM CC[C@H](C(=O)[O-])[C@@H]1CCC[C@@H](C)C1 227553128 582683443 /nfs/dbraw/zinc/68/34/43/582683443.db2.gz MJGBBPHDKHWBDT-BBBLOLIVSA-N -1 0 184.279 2.924 50 0 AFAARM CC1(C)Cc2ccc(C(=O)[O-])cc2C1 201921696 582702497 /nfs/dbraw/zinc/70/24/97/582702497.db2.gz OETAGHMATZNMKL-UHFFFAOYSA-N -1 0 190.242 2.510 50 0 AFAARM CCCCc1cncc([S-])c1 757216201 582952957 /nfs/dbraw/zinc/95/29/57/582952957.db2.gz YLIBWGBBSXWMJE-UHFFFAOYSA-N -1 0 167.277 2.713 50 0 AFAARM CCC(=O)C=C([O-])c1ccccc1C 20375940 1188767332 /nfs/dbraw/zinc/76/73/32/1188767332.db2.gz IVOMNWBRZAQOAS-UHFFFAOYSA-N -1 0 190.242 2.547 50 0 AFAARM CCCCc1cc(C(=O)[O-])c(C)o1 396533647 698036350 /nfs/dbraw/zinc/03/63/50/698036350.db2.gz MCDVMAXFGUOHLG-UHFFFAOYSA-N -1 0 182.219 2.629 50 0 AFAARM O=C([O-])CC(C1CCC1)C1CCC1 84250330 325609174 /nfs/dbraw/zinc/60/91/74/325609174.db2.gz RGDXNRXPYAMLFH-UHFFFAOYSA-N -1 0 182.263 2.678 50 0 AFAARM Cc1cc(C2CC2)ccc1C(=O)[O-] 116943355 325621763 /nfs/dbraw/zinc/62/17/63/325621763.db2.gz HMTLOHPHMSYDEB-UHFFFAOYSA-N -1 0 176.215 2.571 50 0 AFAARM CCC(=O)c1ccc([O-])c(Cl)c1 158047 342929275 /nfs/dbraw/zinc/92/92/75/342929275.db2.gz SRTOCDALRUBACC-UHFFFAOYSA-N -1 0 184.622 2.638 50 0 AFAARM O=C([O-])c1ccc2sccc2c1 159024 342929770 /nfs/dbraw/zinc/92/97/70/342929770.db2.gz SNBYTKLWZRHESA-UHFFFAOYSA-N -1 0 178.212 2.600 50 0 in-vitro AFAARM Cc1c(C(=O)[O-])sc2ccccc12 338997 342934371 /nfs/dbraw/zinc/93/43/71/342934371.db2.gz YVKLUKXESFJRCE-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 AFAARM Cc1ccc(C(C)C)c(O)c1C(=O)[O-] 389607 342935962 /nfs/dbraw/zinc/93/59/62/342935962.db2.gz FNWNGQGTFICQJU-UHFFFAOYSA-N -1 0 194.230 2.522 50 0 in-vitro AFAARM Cc1cc(C)c(C(=O)[O-])c(C)c1C 391266 342936382 /nfs/dbraw/zinc/93/63/82/342936382.db2.gz CLWNWHIYDPUQMQ-UHFFFAOYSA-N -1 0 178.231 2.618 50 0 AFAARM Cc1c(C)c(C)c(C(=O)[O-])c(C)c1C 391264 342936392 /nfs/dbraw/zinc/93/63/92/342936392.db2.gz MNLKGWIYXCKWBU-UHFFFAOYSA-N -1 0 192.258 2.927 50 0 in-vitro AFAARM Cc1cc(Cl)c(C)c(C(=O)[O-])c1C 2017338 342966840 /nfs/dbraw/zinc/96/68/40/342966840.db2.gz JRLXGVKKZQHJAX-UHFFFAOYSA-N -1 0 198.649 2.963 50 0 AFAARM Cc1cc(C)c(/C=C/C(=O)[O-])c(C)c1 2562222 342976877 /nfs/dbraw/zinc/97/68/77/342976877.db2.gz VNQFOGSHTGKBDN-SNAWJCMRSA-N -1 0 190.242 2.710 50 0 in-vitro AFAARM Cc1c(C(=O)[O-])ccc2ccccc12 2173514 342970811 /nfs/dbraw/zinc/97/08/11/342970811.db2.gz IDTDAMGQDWDZEU-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 AFAARM CC[C@H](C(=O)[O-])C1=CCCCC1 4578896 342993040 /nfs/dbraw/zinc/99/30/40/342993040.db2.gz IXVMRSOUDHXLMU-VIFPVBQESA-N -1 0 168.236 2.598 50 0 in-vitro AFAARM CC(C)c1ccc(/C=C\C(=O)[O-])cc1 4579009 342993048 /nfs/dbraw/zinc/99/30/48/342993048.db2.gz SJDOOXOUSJDYFE-YVMONPNESA-N -1 0 190.242 2.908 50 0 AFAARM CCCC[C@@H](CC)CC(=O)[O-] 5821738 343008926 /nfs/dbraw/zinc/00/89/26/343008926.db2.gz MCLMZMISZCYBBG-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 in-vitro AFAARM CC1(C)CCc2c(C(=O)[O-])cccc21 8575916 343018746 /nfs/dbraw/zinc/01/87/46/343018746.db2.gz NHAZMXHVOIDTCD-UHFFFAOYSA-N -1 0 190.242 2.609 50 0 AFAARM CC[C@@H](CC(=O)[O-])c1ccc(C)cc1 11628766 343023003 /nfs/dbraw/zinc/02/30/03/343023003.db2.gz KPEUQALJJUQYKQ-JTQLQIEISA-N -1 0 192.258 2.963 50 0 in-vitro AFAARM CCc1ccc(/C(C)=C/C(=O)[O-])cc1 11628499 343023006 /nfs/dbraw/zinc/02/30/06/343023006.db2.gz ABUQIIJZQQBUMR-CMDGGOBGSA-N -1 0 190.242 2.737 50 0 AFAARM CC/C(=C\C(=O)[O-])c1ccccc1 11628516 343023011 /nfs/dbraw/zinc/02/30/11/343023011.db2.gz STAOMSFSFGPGFQ-CMDGGOBGSA-N -1 0 176.215 2.565 50 0 AFAARM CCc1ccc([C@@H](C)CC(=O)[O-])cc1 11628740 343023029 /nfs/dbraw/zinc/02/30/29/343023029.db2.gz FJDYPWACWUQHKF-VIFPVBQESA-N -1 0 192.258 2.827 50 0 in-vitro AFAARM CCc1ccc([C@H](C)CC(=O)[O-])cc1 11628741 343023059 /nfs/dbraw/zinc/02/30/59/343023059.db2.gz FJDYPWACWUQHKF-SECBINFHSA-N -1 0 192.258 2.827 50 0 in-vitro AFAARM CC[C@H](Cc1cccc(C)c1)C(=O)[O-] 11976726 343027555 /nfs/dbraw/zinc/02/75/55/343027555.db2.gz YSTKXRCHDCTBKP-LLVKDONJSA-N -1 0 192.258 2.648 50 0 AFAARM CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C(=O)[O-] 17314225 343046463 /nfs/dbraw/zinc/04/64/63/343046463.db2.gz MNVSUVYRIVXDBK-UTLUCORTSA-N -1 0 184.279 2.779 50 0 AFAARM Cc1ccc(C)c([S-])c1 19230164 343051971 /nfs/dbraw/zinc/05/19/71/343051971.db2.gz NHAUBUMQRJWWAT-UHFFFAOYSA-N -1 0 138.235 2.592 50 0 in-vitro AFAARM Cc1ccc([S-])c(C)c1 19230165 343051990 /nfs/dbraw/zinc/05/19/90/343051990.db2.gz AMNLXDDJGGTIPL-UHFFFAOYSA-N -1 0 138.235 2.592 50 0 in-vitro AFAARM Cc1ccc([C@H](C(=O)[O-])C(C)C)cc1 19726417 343059034 /nfs/dbraw/zinc/05/90/34/343059034.db2.gz VIECDMJPZIPGAX-LLVKDONJSA-N -1 0 192.258 2.819 50 0 in-vitro AFAARM CC[C@@H](CC(=O)[O-])C(C)(C)C 33835886 343106830 /nfs/dbraw/zinc/10/68/30/343106830.db2.gz HDHGJGWAJFTSJW-ZETCQYMHSA-N -1 0 158.241 2.533 50 0 AFAARM CC(C)c1cc(C(=O)[O-])ccc1F 32914695 343103995 /nfs/dbraw/zinc/10/39/95/343103995.db2.gz NBXNECYGNPZOBQ-UHFFFAOYSA-N -1 0 182.194 2.647 50 0 AFAARM Cc1ccc(Cl)cc1/C=C/C(=O)[O-] 36203988 343141732 /nfs/dbraw/zinc/14/17/32/343141732.db2.gz PFNCEMJNODLHER-HWKANZROSA-N -1 0 196.633 2.746 50 0 AFAARM Cc1cccc2[n-]c(=S)sc12 36476404 343146360 /nfs/dbraw/zinc/14/63/60/343146360.db2.gz CVYMKCJLRXOQBG-UHFFFAOYSA-N -1 0 181.285 2.893 50 0 AFAARM Cc1cc(Cl)cc(C)c1C(=O)[O-] 39386322 343211676 /nfs/dbraw/zinc/21/16/76/343211676.db2.gz ONVNRYJOMHDJER-UHFFFAOYSA-N -1 0 184.622 2.655 50 0 in-vitro AFAARM CCCC[C@H](CC(C)C)C(=O)[O-] 40377665 343217381 /nfs/dbraw/zinc/21/73/81/343217381.db2.gz FDSHZORMVSUDBC-SECBINFHSA-N -1 0 172.268 2.924 50 0 AFAARM CC1CCC(C2(C(=O)[O-])CC2)CC1 86350524 343651483 /nfs/dbraw/zinc/65/14/83/343651483.db2.gz HCVYTABCUKRCMR-UHFFFAOYSA-N -1 0 182.263 2.678 50 0 in-vitro AFAARM C/C(=C\C(=O)[O-])c1ccc(Cl)cc1 11628506 166048284 /nfs/dbraw/zinc/04/82/84/166048284.db2.gz SINDTVUVNPIJMY-VOTSOKGWSA-N -1 0 196.633 2.828 50 0 in-vitro AFAARM C/C(=C\C=C\c1ccccc1)C(=O)[O-] 12410362 166048853 /nfs/dbraw/zinc/04/88/53/166048853.db2.gz WHEIBFYABJHSOM-NXZHAISVSA-N -1 0 188.226 2.731 50 0 AFAARM C/C(=C\C(=O)[O-])C1CCCCC1 37367094 166049215 /nfs/dbraw/zinc/04/92/15/166049215.db2.gz WVRIPRILKKOIQL-BQYQJAHWSA-N -1 0 168.236 2.598 50 0 in-vitro AFAARM C/C(=C\C(=O)[O-])c1ccccc1Cl 20259917 166049437 /nfs/dbraw/zinc/04/94/37/166049437.db2.gz MPYCDNZCWADMHD-VOTSOKGWSA-N -1 0 196.633 2.828 50 0 in-vitro AFAARM C/C(=C/c1ccc(Cl)cc1)C(=O)[O-] 1668608 166049455 /nfs/dbraw/zinc/04/94/55/166049455.db2.gz NOJHKAVGUZWMPV-SREVYHEPSA-N -1 0 196.633 2.828 50 0 AFAARM C/C(=C/CC(=O)[O-])c1ccc(C)cc1 43761936 166049596 /nfs/dbraw/zinc/04/95/96/166049596.db2.gz SSUPUDCZWLVZGW-YHYXMXQVSA-N -1 0 190.242 2.873 50 0 AFAARM C/C(=C\C1CCCCC1)C(=O)[O-] 34349509 166049772 /nfs/dbraw/zinc/04/97/72/166049772.db2.gz MEKATFFSLMQMRX-BQYQJAHWSA-N -1 0 168.236 2.598 50 0 AFAARM C/C(=C\C(=O)[O-])c1cccc(Cl)c1 20259878 166049959 /nfs/dbraw/zinc/04/99/59/166049959.db2.gz AXCCQHVRLZOUFS-FNORWQNLSA-N -1 0 196.633 2.828 50 0 in-vitro AFAARM C/C(=C\C(=O)[O-])CCc1ccccc1 20259922 166050031 /nfs/dbraw/zinc/05/00/31/166050031.db2.gz PKKDVUKRJTUHOI-MDZDMXLPSA-N -1 0 190.242 2.650 50 0 in-vitro AFAARM C/C(=C\c1cccc(Cl)c1)C(=O)[O-] 5220663 166050898 /nfs/dbraw/zinc/05/08/98/166050898.db2.gz FCGZPQKRDHNWQS-FNORWQNLSA-N -1 0 196.633 2.828 50 0 in-vitro AFAARM C/C(=C\c1ccccc1Cl)C(=O)[O-] 4798057 166051201 /nfs/dbraw/zinc/05/12/01/166051201.db2.gz OYWFDXZJJUELMZ-VOTSOKGWSA-N -1 0 196.633 2.828 50 0 in-vitro AFAARM C/C(=C\c1ccc(Cl)cc1)C(=O)[O-] 4798054 166051381 /nfs/dbraw/zinc/05/13/81/166051381.db2.gz NOJHKAVGUZWMPV-VOTSOKGWSA-N -1 0 196.633 2.828 50 0 AFAARM C/C(Cl)=C/CC(C)(C)C(=O)[O-] 71773303 166055495 /nfs/dbraw/zinc/05/54/95/166055495.db2.gz UCOJALZJEFLACO-XQRVVYSFSA-N -1 0 176.643 2.630 50 0 AFAARM C=Cc1ccc(C(C)(C)C(=O)[O-])cc1 95080203 166223057 /nfs/dbraw/zinc/22/30/57/166223057.db2.gz XDMQQLNDUWSLSK-UHFFFAOYSA-N -1 0 190.242 2.692 50 0 in-vitro AFAARM C=Cc1ccc(C(=O)[O-])c(Cl)c1 115371725 166223475 /nfs/dbraw/zinc/22/34/75/166223475.db2.gz UOSAMDSDDJQPHU-UHFFFAOYSA-N -1 0 182.606 2.681 50 0 AFAARM CC(=C/C(=O)[O-])/C=C/c1ccccc1 262303 166230670 /nfs/dbraw/zinc/23/06/70/166230670.db2.gz QBUCMPDJJMSFCR-GOJKSUSPSA-N -1 0 188.226 2.731 50 0 biogenic AFAARM CC(=C/C(=O)[O-])/C=C/c1cccs1 231436 166230947 /nfs/dbraw/zinc/23/09/47/166230947.db2.gz OMXHQPIRINPTBA-HTKRNXBHSA-N -1 0 194.255 2.792 50 0 AFAARM CC(/C=C/c1cccs1)=C\C(=O)[O-] 4471902 166230966 /nfs/dbraw/zinc/23/09/66/166230966.db2.gz OMXHQPIRINPTBA-AOSYACOCSA-N -1 0 194.255 2.792 50 0 AFAARM CC(/C=C/c1ccccc1)=C\C(=O)[O-] 12342767 166231460 /nfs/dbraw/zinc/23/14/60/166231460.db2.gz QBUCMPDJJMSFCR-XBLVEGMJSA-N -1 0 188.226 2.731 50 0 AFAARM CC(/C=C\c1ccccc1)=C/C(=O)[O-] 4729295 166231561 /nfs/dbraw/zinc/23/15/61/166231561.db2.gz QBUCMPDJJMSFCR-QRLRYFCNSA-N -1 0 188.226 2.731 50 0 AFAARM CC(=O)C=C([O-])c1ccc(Cl)cc1 100006180 166238219 /nfs/dbraw/zinc/23/82/19/166238219.db2.gz TVWDRSJRFMTIPQ-UHFFFAOYSA-N -1 0 196.633 2.502 50 0 in-vitro AFAARM CC(=O)C=C([O-])c1cccc(Cl)c1 100606535 166238600 /nfs/dbraw/zinc/23/86/00/166238600.db2.gz NAVKHJDRCGTULV-UHFFFAOYSA-N -1 0 196.633 2.502 50 0 in-vitro AFAARM CC(=O)C=C([O-])c1ccccc1Cl 100596167 166240073 /nfs/dbraw/zinc/24/00/73/166240073.db2.gz CYPYOGOPKDBEFY-UHFFFAOYSA-N -1 0 196.633 2.502 50 0 in-vitro AFAARM CC(=O)c1cc(C)c([O-])c(Cl)c1 43874 166316217 /nfs/dbraw/zinc/31/62/17/166316217.db2.gz VVKKDDJIRZNSMQ-UHFFFAOYSA-N -1 0 184.622 2.557 50 0 AFAARM CC(C)(C(=O)[O-])c1ccc(Cl)cc1 156536 166340170 /nfs/dbraw/zinc/34/01/70/166340170.db2.gz SSFDAZXGUKDEAH-UHFFFAOYSA-N -1 0 198.649 2.702 50 0 in-vitro AFAARM CC(C)(C(=O)[O-])C1CCCCC1 31494971 166341074 /nfs/dbraw/zinc/34/10/74/166341074.db2.gz LQTWWEVXGRFIDW-UHFFFAOYSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM CC(C)(C(=O)[O-])c1cccc(Cl)c1 31773338 166341459 /nfs/dbraw/zinc/34/14/59/166341459.db2.gz SFXNGYPSARMRKU-UHFFFAOYSA-N -1 0 198.649 2.702 50 0 in-vitro AFAARM CC(C)(C(=O)[O-])c1ccccc1Cl 33487180 166343504 /nfs/dbraw/zinc/34/35/04/166343504.db2.gz SPKRPQSYTKMVHB-UHFFFAOYSA-N -1 0 198.649 2.702 50 0 in-vitro AFAARM CC(C)(C)C(=O)c1ccc([O-])c(F)c1 75855019 166345173 /nfs/dbraw/zinc/34/51/73/166345173.db2.gz DDVPDXVLGPEVFM-UHFFFAOYSA-N -1 0 196.221 2.760 50 0 AFAARM CC(C)(C)C1CCC(C(=O)[O-])CC1 1683860 166348317 /nfs/dbraw/zinc/34/83/17/166348317.db2.gz QVQKEGYITJBHRQ-UHFFFAOYSA-N -1 0 184.279 2.924 50 0 in-vitro AFAARM CC(C)(C)CC(C)(C)C(=O)[O-] 2027283 166348729 /nfs/dbraw/zinc/34/87/29/166348729.db2.gz UDILKAAYNUPREE-UHFFFAOYSA-N -1 0 158.241 2.533 50 0 AFAARM CC(C)(C)CCCCC(=O)[O-] 2243728 166351029 /nfs/dbraw/zinc/35/10/29/166351029.db2.gz AAOISIQFPPAFQO-UHFFFAOYSA-N -1 0 158.241 2.678 50 0 in-vitro AFAARM CC(C)(C)Cc1ccc(C(=O)[O-])cc1 7023223 166357142 /nfs/dbraw/zinc/35/71/42/166357142.db2.gz XSNKOUWZXGZYPF-UHFFFAOYSA-N -1 0 192.258 2.973 50 0 in-vitro AFAARM CC(C)(C)Cc1ccccc1C(=O)[O-] 7023275 166357803 /nfs/dbraw/zinc/35/78/03/166357803.db2.gz WZPYTOSIMXYFQL-UHFFFAOYSA-N -1 0 192.258 2.973 50 0 AFAARM CC(C)(C)Oc1cccc(C(=O)[O-])c1 2529955 166372435 /nfs/dbraw/zinc/37/24/35/166372435.db2.gz IURSJORDCNZJFE-UHFFFAOYSA-N -1 0 194.230 2.562 50 0 AFAARM CC(C)(C)Oc1ccc(C(=O)[O-])cc1 2572163 166373620 /nfs/dbraw/zinc/37/36/20/166373620.db2.gz WHTBQELRENWGTE-UHFFFAOYSA-N -1 0 194.230 2.562 50 0 in-vitro AFAARM CC(C)(C)Oc1ccccc1C(=O)[O-] 2576146 166374952 /nfs/dbraw/zinc/37/49/52/166374952.db2.gz MQFDMZNZEHTLND-UHFFFAOYSA-N -1 0 194.230 2.562 50 0 in-vitro AFAARM CC(C)(C)[C@@H]1CCCC[C@H]1C(=O)[O-] 32157484 166376052 /nfs/dbraw/zinc/37/60/52/166376052.db2.gz FVPFFBYHXHQMCY-RKDXNWHRSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)[C@H]1CC[C@@H](C(=O)[O-])CC1 100026462 166376146 /nfs/dbraw/zinc/37/61/46/166376146.db2.gz QVQKEGYITJBHRQ-KYZUINATSA-N -1 0 184.279 2.924 50 0 in-vitro AFAARM CC(C)(C)[C@@H]1CC=C(C(=O)[O-])CC1 346137 166376522 /nfs/dbraw/zinc/37/65/22/166376522.db2.gz KMNKILKNBAQNMZ-SECBINFHSA-N -1 0 182.263 2.844 50 0 AFAARM CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])CC1 100026204 166376665 /nfs/dbraw/zinc/37/66/65/166376665.db2.gz QVQKEGYITJBHRQ-DTORHVGOSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)[O-] 32157479 166377318 /nfs/dbraw/zinc/37/73/18/166377318.db2.gz FVPFFBYHXHQMCY-DTWKUNHWSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)[C@H]1CC=C(C(=O)[O-])CC1 346138 166378312 /nfs/dbraw/zinc/37/83/12/166378312.db2.gz KMNKILKNBAQNMZ-VIFPVBQESA-N -1 0 182.263 2.844 50 0 AFAARM CC(C)(C)[C@H](C(=O)[O-])C1CCCC1 82877428 166379282 /nfs/dbraw/zinc/37/92/82/166379282.db2.gz UXRVXFFPRGIEMZ-VIFPVBQESA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)[C@H](C(=O)[O-])c1ccccc1 38212692 166379356 /nfs/dbraw/zinc/37/93/56/166379356.db2.gz DAOGRNTZCLFPNH-JTQLQIEISA-N -1 0 192.258 2.901 50 0 AFAARM CC(C)(C)[C@H]1CCCC[C@@H]1C(=O)[O-] 32157482 166380438 /nfs/dbraw/zinc/38/04/38/166380438.db2.gz FVPFFBYHXHQMCY-IUCAKERBSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)[C@H]1CCCC[C@H]1C(=O)[O-] 32157487 166382053 /nfs/dbraw/zinc/38/20/53/166382053.db2.gz FVPFFBYHXHQMCY-BDAKNGLRSA-N -1 0 184.279 2.924 50 0 AFAARM CC(C)(C)c1ccc(C(=O)[O-])cc1F 200824262 166382768 /nfs/dbraw/zinc/38/27/68/166382768.db2.gz QPCXHNKGIHFBJQ-UHFFFAOYSA-N -1 0 196.221 2.821 50 0 AFAARM CC(C)(C)c1ccc(C(=O)[O-])s1 1040392 166384054 /nfs/dbraw/zinc/38/40/54/166384054.db2.gz BJDXNKJQTLSJPM-UHFFFAOYSA-N -1 0 184.260 2.744 50 0 in-vitro AFAARM CC(C)(C)c1ccc(CC(=O)[O-])cc1 487304 166384093 /nfs/dbraw/zinc/38/40/93/166384093.db2.gz RUAYXHSDAMWEDR-UHFFFAOYSA-N -1 0 192.258 2.611 50 0 in-vitro AFAARM CC(C)(C)c1ccc(C(=O)[O-])cc1 388305 166384651 /nfs/dbraw/zinc/38/46/51/166384651.db2.gz KDVYCTOWXSLNNI-UHFFFAOYSA-N -1 0 178.231 2.682 50 0 in-vitro AFAARM CC(C)(C)c1ccccc1C(=O)[O-] 1556237 166385523 /nfs/dbraw/zinc/38/55/23/166385523.db2.gz ZDFKSZDMHJHQHS-UHFFFAOYSA-N -1 0 178.231 2.682 50 0 AFAARM CC(C)(C)c1cccc(C(=O)[O-])c1 1599877 166386650 /nfs/dbraw/zinc/38/66/50/166386650.db2.gz PWEJHEZAHNQSHP-UHFFFAOYSA-N -1 0 178.231 2.682 50 0 in-vitro AFAARM CC(C)(CC(=O)[O-])c1cccs1 20216517 166391586 /nfs/dbraw/zinc/39/15/86/166391586.db2.gz GYQSAQFVAGSXDW-UHFFFAOYSA-N -1 0 184.260 2.500 50 0 in-vitro AFAARM CC(C)(CC(=O)[O-])Cc1ccccc1 1765721 166391847 /nfs/dbraw/zinc/39/18/47/166391847.db2.gz GNOFKHUWYJOONC-UHFFFAOYSA-N -1 0 192.258 2.730 50 0 AFAARM CC(C)(CCC(=O)[O-])c1ccccc1 11631047 166391906 /nfs/dbraw/zinc/39/19/06/166391906.db2.gz VXBYMGKKKVYYCQ-UHFFFAOYSA-N -1 0 192.258 2.829 50 0 in-vitro AFAARM CC(C)(CC(=O)[O-])c1cccc(F)c1 71507291 166391940 /nfs/dbraw/zinc/39/19/40/166391940.db2.gz WOMHQGGWKCCGGK-UHFFFAOYSA-N -1 0 196.221 2.578 50 0 AFAARM CC(C)(CC(=O)[O-])c1ccccc1F 41207261 166392017 /nfs/dbraw/zinc/39/20/17/166392017.db2.gz RFTOTYXHNWYYOZ-UHFFFAOYSA-N -1 0 196.221 2.578 50 0 in-vitro AFAARM CC(C)(CC(=O)[O-])c1ccc(F)cc1 32009331 166392028 /nfs/dbraw/zinc/39/20/28/166392028.db2.gz HDBUHVALFKKGSF-UHFFFAOYSA-N -1 0 196.221 2.578 50 0 AFAARM CC(C)/C(=C\C(=O)[O-])c1ccccc1 5293630 166411262 /nfs/dbraw/zinc/41/12/62/166411262.db2.gz XXGKKUISXOKYDJ-DHZHZOJOSA-N -1 0 190.242 2.811 50 0 AFAARM CC(C)CC1CCC(C(=O)[O-])CC1 3602462 166436734 /nfs/dbraw/zinc/43/67/34/166436734.db2.gz NFJJRCCYQXONBL-UHFFFAOYSA-N -1 0 184.279 2.924 50 0 in-vitro AFAARM CC(C)C[C@@H](C(=O)[O-])c1ccccc1 393308 166480794 /nfs/dbraw/zinc/48/07/94/166480794.db2.gz DHURPAIUOZIQDQ-LLVKDONJSA-N -1 0 192.258 2.901 50 0 in-vitro AFAARM CC(C)Cc1ccc(C(=O)[O-])s1 12394715 166500761 /nfs/dbraw/zinc/50/07/61/166500761.db2.gz QKSXJQJLJNLEPE-UHFFFAOYSA-N -1 0 184.260 2.645 50 0 in-vitro AFAARM CC(C)Cc1ccc(CC(=O)[O-])cc1 1549 166501471 /nfs/dbraw/zinc/50/14/71/166501471.db2.gz CYWFCPPBTWOZSF-UHFFFAOYSA-N -1 0 192.258 2.512 50 0 in-man AFAARM CC(C)OC(=S)[N-]c1ccccc1 2471063 166553824 /nfs/dbraw/zinc/55/38/24/166553824.db2.gz FJFQKLYYYLPHND-UHFFFAOYSA-N -1 0 195.287 2.808 50 0 AFAARM CC(C)[C@@H](Cc1ccccc1)C(=O)[O-] 40377881 166576671 /nfs/dbraw/zinc/57/66/71/166576671.db2.gz VPRLUXYRQIHROC-LLVKDONJSA-N -1 0 192.258 2.586 50 0 in-vitro AFAARM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)[O-] 4723080 166588121 /nfs/dbraw/zinc/58/81/21/166588121.db2.gz MNVSUVYRIVXDBK-KXUCPTDWSA-N -1 0 184.279 2.779 50 0 in-vitro AFAARM CC(C)[C@H](C(=O)[O-])c1ccc(F)cc1 2569293 166597829 /nfs/dbraw/zinc/59/78/29/166597829.db2.gz YBQLHBYGMUXCEW-JTQLQIEISA-N -1 0 196.221 2.650 50 0 in-vitro AFAARM CC(C)[C@H](C(=O)[O-])c1ccccc1 4429673 166598636 /nfs/dbraw/zinc/59/86/36/166598636.db2.gz HDLQGISFYDYWFJ-JTQLQIEISA-N -1 0 178.231 2.511 50 0 in-vitro AFAARM CC(C)[C@H](CC(=O)[O-])c1ccccc1 5285014 166602893 /nfs/dbraw/zinc/60/28/93/166602893.db2.gz QTSNMZCWXXMRTK-NSHDSACASA-N -1 0 192.258 2.901 50 0 in-vitro AFAARM CC(C)[C@H]1CC[C@@](C)(C(=O)[O-])C1 1684564 166617032 /nfs/dbraw/zinc/61/70/32/166617032.db2.gz IBDVYGIGYPWWBX-WCBMZHEXSA-N -1 0 170.252 2.533 50 0 AFAARM CC(C)c1cc(C(=O)[O-])cs1 2559448 166627619 /nfs/dbraw/zinc/62/76/19/166627619.db2.gz SAYAWUFWZUZLLB-UHFFFAOYSA-N -1 0 170.233 2.570 50 0 in-vitro AFAARM CC(C)c1ccc([C@@H](C)C(=O)[O-])cc1 13646158 166631178 /nfs/dbraw/zinc/63/11/78/166631178.db2.gz DESVPZPAXGJCGM-SECBINFHSA-N -1 0 192.258 2.998 50 0 in-vitro AFAARM CC/C(=C\C(=O)[O-])c1ccc(C)cc1 11628517 166655904 /nfs/dbraw/zinc/65/59/04/166655904.db2.gz RLCKVRQDOMHDIV-CSKARUKUSA-N -1 0 190.242 2.873 50 0 AFAARM CC1(C)CCC(CC(=O)[O-])CC1 70654424 166670714 /nfs/dbraw/zinc/67/07/14/166670714.db2.gz HIQKOCLKQSNITC-UHFFFAOYSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM CC1(C)CCCC[C@H]1CC(=O)[O-] 82164664 166671250 /nfs/dbraw/zinc/67/12/50/166671250.db2.gz RHVNWUGLRKWUDG-QMMMGPOBSA-N -1 0 170.252 2.678 50 0 AFAARM CC12C[C@@H]3C[C@H](C1)CC(C(=O)[O-])(C3)C2 107451 166711617 /nfs/dbraw/zinc/71/16/17/166711617.db2.gz XKTXEVJPJZIGGL-LRSDLPTKSA-N -1 0 194.274 2.678 50 0 AFAARM CC1=CCC[C@@H](C)[C@@H]1/C=C/C(=O)[O-] 44545204 166721317 /nfs/dbraw/zinc/72/13/17/166721317.db2.gz QSPBLCMJQCAHHO-UHHSMLKOSA-N -1 0 180.247 2.620 50 0 AFAARM CC1=CCC[C@H](C)[C@H]1/C=C/C(=O)[O-] 44545201 166721793 /nfs/dbraw/zinc/72/17/93/166721793.db2.gz QSPBLCMJQCAHHO-CAFLDADYSA-N -1 0 180.247 2.620 50 0 AFAARM CC1=CCC[C@@H](C)[C@H]1/C=C/C(=O)[O-] 44545198 166723496 /nfs/dbraw/zinc/72/34/96/166723496.db2.gz QSPBLCMJQCAHHO-YJOJJWFDSA-N -1 0 180.247 2.620 50 0 AFAARM CCC(=O)C=C([O-])c1ccc(C)cc1 20375788 166755618 /nfs/dbraw/zinc/75/56/18/166755618.db2.gz RJIQGQQOKDQIBJ-UHFFFAOYSA-N -1 0 190.242 2.547 50 0 AFAARM CCC1CCC(CC(=O)[O-])CC1 20260020 166811960 /nfs/dbraw/zinc/81/19/60/166811960.db2.gz GLCIYJYIWHJAEJ-UHFFFAOYSA-N -1 0 170.252 2.678 50 0 AFAARM CCCCC/C=C/CC(=O)[O-] 2169553 166847196 /nfs/dbraw/zinc/84/71/96/166847196.db2.gz ZBPYTVBKHKUNHG-VOTSOKGWSA-N -1 0 156.225 2.598 50 0 AFAARM CCCCC[C@@H](CC)C(=O)[O-] 2027353 166871996 /nfs/dbraw/zinc/87/19/96/166871996.db2.gz DYWSVUBJGFTOQC-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 endogenous,in-man AFAARM CCCCOc1cccc(C(=O)[O-])c1 2573333 166909517 /nfs/dbraw/zinc/90/95/17/166909517.db2.gz DNGXQBZMSWQUKS-UHFFFAOYSA-N -1 0 194.230 2.564 50 0 in-vitro AFAARM CCCCP(=O)([O-])CCCC 1632456 166910454 /nfs/dbraw/zinc/91/04/54/166910454.db2.gz KSHDLNQYVGBYHZ-UHFFFAOYSA-N -1 0 178.212 2.857 50 0 AFAARM CCCCSCCCCC(=O)[O-] 3668818 166912423 /nfs/dbraw/zinc/91/24/23/166912423.db2.gz DEXRYJONMBFJJE-UHFFFAOYSA-N -1 0 190.308 2.775 50 0 AFAARM CCCC[C@@](C)(CC)C(=O)[O-] 2009912 166921366 /nfs/dbraw/zinc/92/13/66/166921366.db2.gz LYIMSMCQBKXQDK-SECBINFHSA-N -1 0 158.241 2.678 50 0 AFAARM CCCNc1ccc(C)cc1C(=O)[O-] 8703072 167005303 /nfs/dbraw/zinc/00/53/03/167005303.db2.gz FSLYOLFBOWPGES-UHFFFAOYSA-N -1 0 193.246 2.515 50 0 in-vitro AFAARM CCCOC(=S)[N-]c1ccccc1 8579607 167011201 /nfs/dbraw/zinc/01/12/01/167011201.db2.gz NDDKPSQRCAHMFH-UHFFFAOYSA-N -1 0 195.287 2.810 50 0 AFAARM CCCSc1ccc(C(=O)[O-])cc1 22219311 167023126 /nfs/dbraw/zinc/02/31/26/167023126.db2.gz BKWLRLMBMBHNJG-UHFFFAOYSA-N -1 0 196.271 2.887 50 0 in-vitro AFAARM CCCSc1cccc(C(=O)[O-])c1 69977602 167023713 /nfs/dbraw/zinc/02/37/13/167023713.db2.gz NUFZVXSIPGKAGB-UHFFFAOYSA-N -1 0 196.271 2.887 50 0 AFAARM CCCSc1ccccc1C(=O)[O-] 1662527 167025093 /nfs/dbraw/zinc/02/50/93/167025093.db2.gz MNTQKBRBPNZLPM-UHFFFAOYSA-N -1 0 196.271 2.887 50 0 in-vitro AFAARM CCC[C@@H](C(=O)[O-])C1=CCCC1 394014 167026068 /nfs/dbraw/zinc/02/60/68/167026068.db2.gz ORPCOOUCLRMUCP-SECBINFHSA-N -1 0 168.236 2.598 50 0 in-vitro AFAARM CCC[C@@H](C(=O)[O-])c1ccccc1 1676327 167026848 /nfs/dbraw/zinc/02/68/48/167026848.db2.gz SFXXYKYOGGWUHX-SNVBAGLBSA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM CCC[C@@H](C(=O)[O-])c1ccccc1C 394118 167027465 /nfs/dbraw/zinc/02/74/65/167027465.db2.gz NIEFLWXANJNTRP-LLVKDONJSA-N -1 0 192.258 2.963 50 0 AFAARM CCC[C@@H](C)CCCC(=O)[O-] 2578936 167029697 /nfs/dbraw/zinc/02/96/97/167029697.db2.gz GTKYBNNWJGLBNE-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 AFAARM CCC[C@@H](CC(C)C)C(=O)[O-] 40452079 167040187 /nfs/dbraw/zinc/04/01/87/167040187.db2.gz CYNQKJPFHUKKSF-QMMMGPOBSA-N -1 0 158.241 2.533 50 0 AFAARM CCC[C@H]1CC[C@H](C(=O)[O-])CC1 100004114 167053100 /nfs/dbraw/zinc/05/31/00/167053100.db2.gz QCNUKEGGHOLBES-DTORHVGOSA-N -1 0 170.252 2.678 50 0 AFAARM CCC[C@H](C(=O)[O-])C1=CCCC1 394013 167061314 /nfs/dbraw/zinc/06/13/14/167061314.db2.gz ORPCOOUCLRMUCP-VIFPVBQESA-N -1 0 168.236 2.598 50 0 in-vitro AFAARM CCC[C@H](C(=O)[O-])c1ccccc1C 394117 167062143 /nfs/dbraw/zinc/06/21/43/167062143.db2.gz NIEFLWXANJNTRP-NSHDSACASA-N -1 0 192.258 2.963 50 0 AFAARM CCC[C@H](C(=O)[O-])c1ccccc1 2045531 167062392 /nfs/dbraw/zinc/06/23/92/167062392.db2.gz SFXXYKYOGGWUHX-JTQLQIEISA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM CCC[C@H](C)CCCC(=O)[O-] 33822080 167065035 /nfs/dbraw/zinc/06/50/35/167065035.db2.gz GTKYBNNWJGLBNE-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 AFAARM CCC[C@H](CC(C)C)C(=O)[O-] 40452080 167076434 /nfs/dbraw/zinc/07/64/34/167076434.db2.gz CYNQKJPFHUKKSF-MRVPVSSYSA-N -1 0 158.241 2.533 50 0 AFAARM CCC[C@H]1CC[C@@H](C(=O)[O-])CC1 102726242 167087766 /nfs/dbraw/zinc/08/77/66/167087766.db2.gz QCNUKEGGHOLBES-KYZUINATSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM CCCc1cc(C(=O)[O-])sc1C 3887911 167098718 /nfs/dbraw/zinc/09/87/18/167098718.db2.gz BFGCRQYVYZJGHL-UHFFFAOYSA-N -1 0 184.260 2.707 50 0 in-vitro AFAARM CCCc1cc(C(=O)[O-])ccc1Cl 95943592 167099612 /nfs/dbraw/zinc/09/96/12/167099612.db2.gz KLTNVPFKUYHPGE-UHFFFAOYSA-N -1 0 198.649 2.991 50 0 in-vitro AFAARM CCCc1sc(C(=O)[O-])cc1CC 2650683 167116176 /nfs/dbraw/zinc/11/61/76/167116176.db2.gz QIFYZRSSOKPILW-UHFFFAOYSA-N -1 0 198.287 2.961 50 0 in-vitro AFAARM CCSCc1ccc(C(=O)[O-])cc1 19869535 167436405 /nfs/dbraw/zinc/43/64/05/167436405.db2.gz BPZWKXQRFALHHD-UHFFFAOYSA-N -1 0 196.271 2.638 50 0 in-vitro AFAARM CCSc1ccc(C(=O)[O-])s1 223787 167438860 /nfs/dbraw/zinc/43/88/60/167438860.db2.gz JELCXTWBBLAQMG-UHFFFAOYSA-N -1 0 188.273 2.558 50 0 in-vitro AFAARM CC[C@@H](C(=O)[O-])C1CCC(C)CC1 82393127 167445453 /nfs/dbraw/zinc/44/54/53/167445453.db2.gz UCEKYJVEUDUTHH-UDNWOFFPSA-N -1 0 184.279 2.924 50 0 in-vitro AFAARM CC[C@@H](C(=O)[O-])c1ccc(Cl)cc1 2011466 167447249 /nfs/dbraw/zinc/44/72/49/167447249.db2.gz CVZHTBMFVPENFE-SECBINFHSA-N -1 0 198.649 2.918 50 0 in-vitro AFAARM CC[C@@H](C)C[C@@](C)(CC)C(=O)[O-] 54633835 167457367 /nfs/dbraw/zinc/45/73/67/167457367.db2.gz ZBLXSGOBZUKXBT-PSASIEDQSA-N -1 0 172.268 2.924 50 0 AFAARM CC[C@@H](C)Oc1ccccc1C(=O)[O-] 20217273 167481970 /nfs/dbraw/zinc/48/19/70/167481970.db2.gz QQBIFTKOEMNXBP-MRVPVSSYSA-N -1 0 194.230 2.562 50 0 in-vitro AFAARM CC[C@@H](C)Oc1ccc(C(=O)[O-])cc1 489618 167483591 /nfs/dbraw/zinc/48/35/91/167483591.db2.gz LCMFDJQAHNDLEI-MRVPVSSYSA-N -1 0 194.230 2.562 50 0 biogenic,in-vitro AFAARM CC[C@@H](C)c1ccc(C(=O)[O-])cc1 3848662 167497688 /nfs/dbraw/zinc/49/76/88/167497688.db2.gz ZRWYTSGILDBAGH-MRVPVSSYSA-N -1 0 178.231 2.898 50 0 in-vitro AFAARM CC[C@@](C)(C(=O)[O-])c1cccs1 12336833 167572745 /nfs/dbraw/zinc/57/27/45/167572745.db2.gz YEZDCLXQBCFFHQ-SECBINFHSA-N -1 0 184.260 2.500 50 0 AFAARM CC[C@H](C(=O)[O-])c1cccc(Cl)c1 41209571 167592165 /nfs/dbraw/zinc/59/21/65/167592165.db2.gz MLUSBOPUEWAMEK-VIFPVBQESA-N -1 0 198.649 2.918 50 0 AFAARM CC[C@H](C)[C@@H](C(=O)[O-])c1ccccc1 407104 167623709 /nfs/dbraw/zinc/62/37/09/167623709.db2.gz NQVALZRLGIRTKX-GXSJLCMTSA-N -1 0 192.258 2.901 50 0 in-vitro AFAARM CC[C@H](CC(=O)[O-])c1ccccc1 334363 167638950 /nfs/dbraw/zinc/63/89/50/167638950.db2.gz NJEKDDOCPZKREE-SECBINFHSA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM CC[C@H](Cc1ccccc1C)C(=O)[O-] 11976715 167650207 /nfs/dbraw/zinc/65/02/07/167650207.db2.gz LZQXCZAMTDDSRO-SNVBAGLBSA-N -1 0 192.258 2.648 50 0 AFAARM CC[C@](C)(CCC(C)C)C(=O)[O-] 1849708 167702144 /nfs/dbraw/zinc/70/21/44/167702144.db2.gz PKJSRUTWBDIWAR-SNVBAGLBSA-N -1 0 172.268 2.924 50 0 AFAARM CCc1cc(C(=O)[O-])ccc1Cl 67802854 167721516 /nfs/dbraw/zinc/72/15/16/167721516.db2.gz FLBWHXRCPBTVTL-UHFFFAOYSA-N -1 0 184.622 2.601 50 0 AFAARM CCc1ccc([S-])cc1 19735107 167740873 /nfs/dbraw/zinc/74/08/73/167740873.db2.gz WWQQPHUHTAZWDH-UHFFFAOYSA-N -1 0 138.235 2.538 50 0 in-vitro AFAARM CCc1cccc(CC)c1C(=O)[O-] 7023230 167750195 /nfs/dbraw/zinc/75/01/95/167750195.db2.gz NIHOKFPCYMIIGM-UHFFFAOYSA-N -1 0 178.231 2.510 50 0 AFAARM CC[C@@H](CC(=O)[O-])c1ccc(F)cc1 11628780 167502787 /nfs/dbraw/zinc/50/27/87/167502787.db2.gz CAQPQVXWKXGBJO-QMMMGPOBSA-N -1 0 196.221 2.794 50 0 AFAARM COc1c(C)cc([S-])cc1C 26893253 168223779 /nfs/dbraw/zinc/22/37/79/168223779.db2.gz QBWMTSFFLQROAE-UHFFFAOYSA-N -1 0 168.261 2.601 50 0 AFAARM COc1cc(Cl)c([O-])c(Cl)c1 36372755 168234497 /nfs/dbraw/zinc/23/44/97/168234497.db2.gz VMZNOEKGSGWAQS-UHFFFAOYSA-N -1 0 193.029 2.708 50 0 in-vitro AFAARM COc1ccc(C(=O)[O-])cc1C(C)C 34446975 168246252 /nfs/dbraw/zinc/24/62/52/168246252.db2.gz PQDZTSSEWJIYOO-UHFFFAOYSA-N -1 0 194.230 2.517 50 0 in-vitro AFAARM COc1ccc(C(C)C)cc1C(=O)[O-] 4028862 168246638 /nfs/dbraw/zinc/24/66/38/168246638.db2.gz CFFMTKRMOKYESO-UHFFFAOYSA-N -1 0 194.230 2.517 50 0 biogenic AFAARM COc1ccc(Cl)c([S-])c1 34411915 168252857 /nfs/dbraw/zinc/25/28/57/168252857.db2.gz PTMQMZONISRXFK-UHFFFAOYSA-N -1 0 174.652 2.637 50 0 AFAARM COc1ccc([S-])cc1Cl 20522377 168256171 /nfs/dbraw/zinc/25/61/71/168256171.db2.gz ITMCBTAXLFTDPQ-UHFFFAOYSA-N -1 0 174.652 2.637 50 0 AFAARM COc1ccc2sc(=S)[n-]c2c1 175230 168265823 /nfs/dbraw/zinc/26/58/23/168265823.db2.gz JDPITNFDYXOKRM-UHFFFAOYSA-N -1 0 197.284 2.594 50 0 in-vitro AFAARM COc1ccc2[n-]c(=S)sc2c1 45238197 168266494 /nfs/dbraw/zinc/26/64/94/168266494.db2.gz WBKYNVBTKLKJBG-UHFFFAOYSA-N -1 0 197.284 2.594 50 0 AFAARM COc1cccc2sc(=S)[n-]c12 34356381 168276386 /nfs/dbraw/zinc/27/63/86/168276386.db2.gz JAZHYBLNLKNZHA-UHFFFAOYSA-N -1 0 197.284 2.594 50 0 AFAARM CSC(=S)[N-]c1ccccc1 1512659 168296518 /nfs/dbraw/zinc/29/65/18/168296518.db2.gz MOOSRNWDPWTOBF-UHFFFAOYSA-N -1 0 183.301 2.746 50 0 AFAARM CSc1ccc(/C=C/C(=O)[O-])cc1 153706 168309564 /nfs/dbraw/zinc/30/95/64/168309564.db2.gz AHBHKZCSIUIANZ-QPJJXVBHSA-N -1 0 194.255 2.506 50 0 biogenic,in-vitro AFAARM CSc1ccc([S-])cc1 2572190 168311365 /nfs/dbraw/zinc/31/13/65/168311365.db2.gz KYMOWQQIZINTJZ-UHFFFAOYSA-N -1 0 156.275 2.697 50 0 in-vitro AFAARM CSc1cccc(/C=C/C(=O)[O-])c1 43763571 168313325 /nfs/dbraw/zinc/31/33/25/168313325.db2.gz KIKJAUXNVMRGCN-AATRIKPKSA-N -1 0 194.255 2.506 50 0 AFAARM C[C@@H](C(=O)[O-])c1ccc(Cl)cc1 5226774 168326827 /nfs/dbraw/zinc/32/68/27/168326827.db2.gz YOZILQVNIWNPFP-ZCFIWIBFSA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM C[C@@H](C(=O)[O-])[C@@H](C)c1ccccc1 397795 168327182 /nfs/dbraw/zinc/32/71/82/168327182.db2.gz NRYIIIVJCVRSSH-RKDXNWHRSA-N -1 0 178.231 2.511 50 0 AFAARM C[C@@H](C(=O)[O-])C1CCCCCC1 33487606 168327516 /nfs/dbraw/zinc/32/75/16/168327516.db2.gz MWGHMUSICDHQAX-MRVPVSSYSA-N -1 0 170.252 2.678 50 0 AFAARM C[C@@H](C(=O)[O-])c1cc2ccccc2o1 40740251 168328199 /nfs/dbraw/zinc/32/81/99/168328199.db2.gz LTVQXCJIJREDGA-SSDOTTSWSA-N -1 0 190.198 2.621 50 0 in-vitro AFAARM C[C@@H](C(=O)[O-])C1CCC(C)(C)CC1 82393129 168328558 /nfs/dbraw/zinc/32/85/58/168328558.db2.gz SYDQMQSICKMELS-MRVPVSSYSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@@H](C(=O)[O-])c1ccc(Cl)s1 36156643 168328809 /nfs/dbraw/zinc/32/88/09/168328809.db2.gz ICJNKWMKSITEES-SCSAIBSYSA-N -1 0 190.651 2.590 50 0 in-vitro AFAARM C[C@@H](C(=O)[O-])c1cccc(Cl)c1 19675758 168328933 /nfs/dbraw/zinc/32/89/33/168328933.db2.gz YRUBJDXEYFCYCX-ZCFIWIBFSA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM C[C@@H](C(=O)[O-])c1ccccc1Cl 12649280 168330346 /nfs/dbraw/zinc/33/03/46/168330346.db2.gz DNBIDYXUQOSGDT-ZCFIWIBFSA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM C[C@@H](CC(=O)[O-])CC(C)(C)C 394379 168333363 /nfs/dbraw/zinc/33/33/63/168333363.db2.gz OILUAKBAMVLXGF-ZETCQYMHSA-N -1 0 158.241 2.533 50 0 AFAARM C[C@@H](CC(=O)[O-])C1CCCCC1 6175376 168333780 /nfs/dbraw/zinc/33/37/80/168333780.db2.gz CDPQZLVBRUMMRQ-QMMMGPOBSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM C[C@@H](CC(=O)[O-])[C@@H](C)c1ccccc1 766505 168334870 /nfs/dbraw/zinc/33/48/70/168334870.db2.gz XKYBANVIJAAGIL-VHSXEESVSA-N -1 0 192.258 2.901 50 0 AFAARM C[C@@H](CC(=O)[O-])c1ccccc1Cl 41209565 168334873 /nfs/dbraw/zinc/33/48/73/168334873.db2.gz CKWWFOQNAJIDND-ZETCQYMHSA-N -1 0 198.649 2.918 50 0 AFAARM C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1 1596979 168335209 /nfs/dbraw/zinc/33/52/09/168335209.db2.gz LLKLMXXUXVQSIS-ZETCQYMHSA-N -1 0 198.649 2.918 50 0 in-vitro AFAARM C[C@@H](CC(=O)[O-])[C@H](C)c1ccccc1 766507 168335335 /nfs/dbraw/zinc/33/53/35/168335335.db2.gz XKYBANVIJAAGIL-UWVGGRQHSA-N -1 0 192.258 2.901 50 0 AFAARM C[C@@H](CC1CCCCC1)C(=O)[O-] 39375468 168335707 /nfs/dbraw/zinc/33/57/07/168335707.db2.gz SAOPJNFYPNUPSE-QMMMGPOBSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM C[C@@H](CC(=O)[O-])c1cccc(Cl)c1 41209575 168336403 /nfs/dbraw/zinc/33/64/03/168336403.db2.gz UZEBCNBZRKXFAF-ZETCQYMHSA-N -1 0 198.649 2.918 50 0 in-vitro AFAARM C[C@@H](CCC(=O)[O-])c1ccccc1 4773256 168337709 /nfs/dbraw/zinc/33/77/09/168337709.db2.gz UIIMQLPOAXFKFW-VIFPVBQESA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM C[C@@H](CCCc1ccccc1)C(=O)[O-] 39650964 168337947 /nfs/dbraw/zinc/33/79/47/168337947.db2.gz ASZIHXOIQJBLRA-JTQLQIEISA-N -1 0 192.258 2.730 50 0 in-vitro AFAARM C[C@@H](CCC(C)(C)C)C(=O)[O-] 38635046 168338062 /nfs/dbraw/zinc/33/80/62/168338062.db2.gz FOTVZXLILUCNDJ-ZETCQYMHSA-N -1 0 158.241 2.533 50 0 in-vitro AFAARM C[C@@H](CCc1ccccc1)CC(=O)[O-] 20259959 168339689 /nfs/dbraw/zinc/33/96/89/168339689.db2.gz PLKOKNXTRCQIJG-JTQLQIEISA-N -1 0 192.258 2.730 50 0 in-vitro AFAARM C[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] 9280440 168353243 /nfs/dbraw/zinc/35/32/43/168353243.db2.gz DFLJNMPGPGFGBR-ZETCQYMHSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM C[C@@H](Cc1ccccc1Cl)C(=O)[O-] 9280438 168354244 /nfs/dbraw/zinc/35/42/44/168354244.db2.gz CBKRIEHLKJRGGM-ZETCQYMHSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM C[C@@H](Cc1cccc(Cl)c1)C(=O)[O-] 11976515 168354865 /nfs/dbraw/zinc/35/48/65/168354865.db2.gz KSPGRSKQMCBYNX-ZETCQYMHSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM C[C@@H]1C[C@@H](CC(=O)[O-])CC(C)(C)C1 6031479 168467518 /nfs/dbraw/zinc/46/75/18/168467518.db2.gz VXUHWUNUVYCREV-BDAKNGLRSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@H](C(=O)[O-])C1CCCCCC1 33487605 168515135 /nfs/dbraw/zinc/51/51/35/168515135.db2.gz MWGHMUSICDHQAX-QMMMGPOBSA-N -1 0 170.252 2.678 50 0 AFAARM C[C@H](C(=O)[O-])C1CCC(C)(C)CC1 82393128 168515776 /nfs/dbraw/zinc/51/57/76/168515776.db2.gz SYDQMQSICKMELS-QMMMGPOBSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@H](CC(=O)[O-])c1cccc(Cl)c1 41209577 168523250 /nfs/dbraw/zinc/52/32/50/168523250.db2.gz UZEBCNBZRKXFAF-SSDOTTSWSA-N -1 0 198.649 2.918 50 0 in-vitro AFAARM C[C@H](CCC(C)(C)C)C(=O)[O-] 38635048 168523313 /nfs/dbraw/zinc/52/33/13/168523313.db2.gz FOTVZXLILUCNDJ-SSDOTTSWSA-N -1 0 158.241 2.533 50 0 in-vitro AFAARM C[C@H](CC(=O)[O-])[C@@H](C)c1ccccc1 766506 168523365 /nfs/dbraw/zinc/52/33/65/168523365.db2.gz XKYBANVIJAAGIL-NXEZZACHSA-N -1 0 192.258 2.901 50 0 AFAARM C[C@H](CCc1ccccc1)CC(=O)[O-] 20259960 168527170 /nfs/dbraw/zinc/52/71/70/168527170.db2.gz PLKOKNXTRCQIJG-SNVBAGLBSA-N -1 0 192.258 2.730 50 0 in-vitro AFAARM C[C@H]1CCc2sc(C(=O)[O-])cc2C1 4204924 168627527 /nfs/dbraw/zinc/62/75/27/168627527.db2.gz AKQCTDMGIZKFRX-LURJTMIESA-N -1 0 196.271 2.571 50 0 in-vitro AFAARM Cc1c(C(=O)[O-])oc2c(C)cccc12 4502750 168706829 /nfs/dbraw/zinc/70/68/29/168706829.db2.gz KUEJSYJMMRPGTH-UHFFFAOYSA-N -1 0 190.198 2.748 50 0 in-vitro AFAARM Cc1cc2sc(C(=O)[O-])cc2s1 480687 168791969 /nfs/dbraw/zinc/79/19/69/168791969.db2.gz VOCYXBFIICKEKG-UHFFFAOYSA-N -1 0 198.268 2.969 50 0 AFAARM Cc1ccc(C(=O)[O-])c2ccccc12 403441 168800765 /nfs/dbraw/zinc/80/07/65/168800765.db2.gz SIVYRLBDAPKADZ-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 in-vitro AFAARM Cc1ccc(C(C)C)c(C(=O)[O-])c1O 156061 168802568 /nfs/dbraw/zinc/80/25/68/168802568.db2.gz ZHLQYPNVDAMSFD-UHFFFAOYSA-N -1 0 194.230 2.522 50 0 in-vitro AFAARM Cc1ccc(C)c([C@@H](C)CC(=O)[O-])c1 5380007 168805667 /nfs/dbraw/zinc/80/56/67/168805667.db2.gz PXKLJKBWMFHYCB-JTQLQIEISA-N -1 0 192.258 2.882 50 0 AFAARM Cc1ccc(CCCC(=O)[O-])cc1C 398166 168810029 /nfs/dbraw/zinc/81/00/29/168810029.db2.gz ABMVUAWFTZKZDV-UHFFFAOYSA-N -1 0 192.258 2.711 50 0 in-vitro AFAARM Cc1ccc(CCCCC(=O)[O-])cc1 2539079 168810397 /nfs/dbraw/zinc/81/03/97/168810397.db2.gz UYONRHRQXUQJJZ-UHFFFAOYSA-N -1 0 192.258 2.792 50 0 in-vitro AFAARM Cc1ccc(S[C@H](C)C(=O)[O-])cc1 572049 168833094 /nfs/dbraw/zinc/83/30/94/168833094.db2.gz QZQJNDLCXSAWEN-MRVPVSSYSA-N -1 0 196.271 2.560 50 0 in-vitro AFAARM Cc1ccc([C@H](C)CCC(=O)[O-])cc1 2001393 168840426 /nfs/dbraw/zinc/84/04/26/168840426.db2.gz WSXBHPNNXXHZAP-SNVBAGLBSA-N -1 0 192.258 2.963 50 0 endogenous,in-man AFAARM Cc1ccc2c(C)c(C(=O)[O-])oc2c1 6815534 168845829 /nfs/dbraw/zinc/84/58/29/168845829.db2.gz IXBLVHFNRPEBDO-UHFFFAOYSA-N -1 0 190.198 2.748 50 0 in-vitro AFAARM Cc1ccc2c(C(=O)[O-])csc2c1 6296335 168847212 /nfs/dbraw/zinc/84/72/12/168847212.db2.gz LGPZMCSOENSZPL-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 in-vitro AFAARM Cc1ccc2oc(C(=O)[O-])c(C)c2c1 359383 168857049 /nfs/dbraw/zinc/85/70/49/168857049.db2.gz CITKJMOBBHFQBZ-UHFFFAOYSA-N -1 0 190.198 2.748 50 0 in-vitro AFAARM Cc1cccc(C2(CC(=O)[O-])CC2)c1 41204980 168863945 /nfs/dbraw/zinc/86/39/45/168863945.db2.gz YRLSGMBNXPVYHQ-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 AFAARM Cc1cccc(C2(C(=O)[O-])CCC2)c1 12505716 168864733 /nfs/dbraw/zinc/86/47/33/168864733.db2.gz SSPYKVRECSNVLY-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 in-vitro AFAARM Cc1cccc(Cl)c1[S-] 5218686 168867578 /nfs/dbraw/zinc/86/75/78/168867578.db2.gz WNRLJMYSWRBJIG-UHFFFAOYSA-N -1 0 158.653 2.937 50 0 AFAARM Cc1oc(C(C)(C)C)cc1C(=O)[O-] 2559281 169007542 /nfs/dbraw/zinc/00/75/42/169007542.db2.gz NWWAPYOVUAEIJB-UHFFFAOYSA-N -1 0 182.219 2.584 50 0 in-vitro AFAARM Cc1oc(C(C)C)c(C(=O)[O-])c1C 77088934 169008390 /nfs/dbraw/zinc/00/83/90/169008390.db2.gz MEQDCRSAKAPZOV-UHFFFAOYSA-N -1 0 182.219 2.718 50 0 AFAARM Cc1sc(Cl)c(C(=O)[O-])c1C 95829705 169014853 /nfs/dbraw/zinc/01/48/53/169014853.db2.gz CGOUQQNIVWWNIF-UHFFFAOYSA-N -1 0 190.651 2.717 50 0 in-vitro AFAARM Cc1sc2ccccc2c1C(=O)[O-] 34617294 169015759 /nfs/dbraw/zinc/01/57/59/169015759.db2.gz AFUYTLSLJWHYSV-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 in-vitro AFAARM FC(F)(F)Oc1ccccc1[S-] 167123 169071250 /nfs/dbraw/zinc/07/12/50/169071250.db2.gz CIIRSPLZNQRPGX-UHFFFAOYSA-N -1 0 194.177 2.874 50 0 in-vitro AFAARM FC(F)(F)Oc1cccc([S-])c1 2379401 169071470 /nfs/dbraw/zinc/07/14/70/169071470.db2.gz GEJGGOYNWFQKKH-UHFFFAOYSA-N -1 0 194.177 2.874 50 0 in-vitro AFAARM FC(F)(F)Oc1ccc([S-])cc1 167114 169071844 /nfs/dbraw/zinc/07/18/44/169071844.db2.gz JHVNSRJPBXPZJU-UHFFFAOYSA-N -1 0 194.177 2.874 50 0 in-vitro AFAARM FC(F)(F)c1cccc([S-])c1 152953 169073072 /nfs/dbraw/zinc/07/30/72/169073072.db2.gz SCURCOWZQJIUGR-UHFFFAOYSA-N -1 0 178.178 2.994 50 0 in-vitro AFAARM FC(F)(F)c1ccc([S-])cc1 167080 169073074 /nfs/dbraw/zinc/07/30/74/169073074.db2.gz WCMLRSZJUIKVCW-UHFFFAOYSA-N -1 0 178.178 2.994 50 0 in-vitro AFAARM FC(F)(F)c1ccccc1[S-] 153296 169073140 /nfs/dbraw/zinc/07/31/40/169073140.db2.gz XVGQHRKNXSUPEF-UHFFFAOYSA-N -1 0 178.178 2.994 50 0 in-vitro AFAARM Fc1cc(OC(F)F)ccc1[S-] 263625044 169081335 /nfs/dbraw/zinc/08/13/35/169081335.db2.gz WGFFGZNYQKUUAQ-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1cc([S-])c(Cl)cc1F 36533088 169081696 /nfs/dbraw/zinc/08/16/96/169081696.db2.gz CYHMQJPCIHHCSQ-UHFFFAOYSA-N -1 0 180.606 2.907 50 0 AFAARM Fc1cc([S-])cc(Cl)c1 4242554 169081904 /nfs/dbraw/zinc/08/19/04/169081904.db2.gz DTSLZRFPVMQLER-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM Fc1cc([S-])cc(OC(F)F)c1 263623687 169082085 /nfs/dbraw/zinc/08/20/85/169082085.db2.gz JSGXVUYKTKOIKQ-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1cc([S-])ccc1Cl 36533023 169082114 /nfs/dbraw/zinc/08/21/14/169082114.db2.gz SGUYGLGITHRVBK-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM Fc1cc([S-])ccc1OC(F)F 263624530 169082198 /nfs/dbraw/zinc/08/21/98/169082198.db2.gz RICXCLQTVVCHJB-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1ccc(Cl)cc1[S-] 36533025 169082749 /nfs/dbraw/zinc/08/27/49/169082749.db2.gz JXSXSIGAYPVFSM-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 in-vitro AFAARM Fc1ccc(OC(F)F)cc1[S-] 263625058 169082847 /nfs/dbraw/zinc/08/28/47/169082847.db2.gz WJDCKQOAPMQOFS-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1ccc(Cl)c([S-])c1 36533015 169083109 /nfs/dbraw/zinc/08/31/09/169083109.db2.gz WSEXNJRRBCNZOC-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM Fc1ccc(OC(F)F)c([S-])c1 263623873 169083124 /nfs/dbraw/zinc/08/31/24/169083124.db2.gz LMJODJRDNADYKP-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1ccc([S-])c(Cl)c1 167095 169084104 /nfs/dbraw/zinc/08/41/04/169084104.db2.gz KUAPPJSILOMQPC-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 in-vitro AFAARM Fc1ccc2[n-]c(=S)sc2c1 4243136 169084188 /nfs/dbraw/zinc/08/41/88/169084188.db2.gz XDZVUKOOUHIRKY-UHFFFAOYSA-N -1 0 185.248 2.724 50 0 in-vitro AFAARM Fc1ccc2[n-]c(=S)oc2c1 71981116 169084398 /nfs/dbraw/zinc/08/43/98/169084398.db2.gz RPTXVOBIDXKEFW-UHFFFAOYSA-N -1 0 169.180 2.629 50 0 in-vitro AFAARM Fc1ccc([S-])cc1OC(F)F 263623608 169084706 /nfs/dbraw/zinc/08/47/06/169084706.db2.gz IZFCALMRPGQRND-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1ccc([S-])c(F)c1Cl 40571852 169085047 /nfs/dbraw/zinc/08/50/47/169085047.db2.gz CREWKBWGFPNBTB-UHFFFAOYSA-N -1 0 180.606 2.907 50 0 AFAARM Fc1ccc([S-])cc1Cl 167089 169085221 /nfs/dbraw/zinc/08/52/21/169085221.db2.gz SFSHSIFYTWIGSF-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 in-vitro AFAARM Fc1cccc([S-])c1Cl 36533086 169085623 /nfs/dbraw/zinc/08/56/23/169085623.db2.gz VQPGLDBLAJVZOE-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM Fc1cccc(OC(F)F)c1[S-] 263623184 169085638 /nfs/dbraw/zinc/08/56/38/169085638.db2.gz FKYYAIHMBAZAGD-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1cccc([S-])c1OC(F)F 263624467 169085684 /nfs/dbraw/zinc/08/56/84/169085684.db2.gz QTSKGFRLXVMNKF-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM Fc1ccc2sc(=S)[n-]c2c1 2578014 169085979 /nfs/dbraw/zinc/08/59/79/169085979.db2.gz JXMNNMYCHOHEDG-UHFFFAOYSA-N -1 0 185.248 2.724 50 0 AFAARM Fc1ccc2oc(=S)[n-]c2c1 91689893 169086326 /nfs/dbraw/zinc/08/63/26/169086326.db2.gz UVHVJSJZCPFGET-UHFFFAOYSA-N -1 0 169.180 2.629 50 0 in-vitro AFAARM Fc1cccc(Cl)c1[S-] 36533017 169086476 /nfs/dbraw/zinc/08/64/76/169086476.db2.gz BNFQVQFCVBEQGK-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM Fc1cccc2[n-]c(=S)sc12 11919360 169087199 /nfs/dbraw/zinc/08/71/99/169087199.db2.gz QLXVZOOASLJRJM-UHFFFAOYSA-N -1 0 185.248 2.724 50 0 AFAARM Fc1cccc2sc(=S)[n-]c12 38537850 169088154 /nfs/dbraw/zinc/08/81/54/169088154.db2.gz RCIYHBWAAXQWTQ-UHFFFAOYSA-N -1 0 185.248 2.724 50 0 in-vitro AFAARM Nc1cc(C(F)(F)F)ccc1[S-] 56811 169285322 /nfs/dbraw/zinc/28/53/22/169285322.db2.gz MVTRQRSNYWDWMY-UHFFFAOYSA-N -1 0 193.193 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/nfs/dbraw/zinc/33/78/07/169337807.db2.gz JTXZPQIXIXYMDY-UHFFFAOYSA-N -1 0 192.258 2.874 50 0 in-vitro AFAARM O=C([O-])CC[C@@H]1CCc2ccccc21 39207199 169339087 /nfs/dbraw/zinc/33/90/87/169339087.db2.gz UCKWJLDPHMBXEB-JTQLQIEISA-N -1 0 190.242 2.581 50 0 AFAARM O=C([O-])CC[C@H]1CCc2ccccc21 39207198 169339409 /nfs/dbraw/zinc/33/94/09/169339409.db2.gz UCKWJLDPHMBXEB-SNVBAGLBSA-N -1 0 190.242 2.581 50 0 AFAARM O=C([O-])C[C@@H](c1ccccc1)C1CC1 11628805 169341851 /nfs/dbraw/zinc/34/18/51/169341851.db2.gz LYEFZEPKODJVHX-NSHDSACASA-N -1 0 190.242 2.655 50 0 AFAARM O=C([O-])C[C@@H]1CCCc2ccccc21 20259983 169342645 /nfs/dbraw/zinc/34/26/45/169342645.db2.gz JMLRZDXOJMFVPB-JTQLQIEISA-N -1 0 190.242 2.581 50 0 in-vitro AFAARM O=C([O-])C[C@H]1CCCc2ccccc21 20259984 169343078 /nfs/dbraw/zinc/34/30/78/169343078.db2.gz JMLRZDXOJMFVPB-SNVBAGLBSA-N -1 0 190.242 2.581 50 0 in-vitro AFAARM O=C([O-])C[C@H](c1ccccc1)C1CC1 11628804 169343088 /nfs/dbraw/zinc/34/30/88/169343088.db2.gz LYEFZEPKODJVHX-LLVKDONJSA-N -1 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/nfs/dbraw/zinc/35/66/65/169356665.db2.gz NQDMTJYCOYPTOZ-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 in-vitro AFAARM O=C([O-])c1cc2cc[nH]c2cc1Cl 19873030 169356808 /nfs/dbraw/zinc/35/68/08/169356808.db2.gz PNQNYTQRGUBNTG-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 in-vitro AFAARM O=C([O-])c1cc2ccc(F)cc2s1 4206583 169356812 /nfs/dbraw/zinc/35/68/12/169356812.db2.gz KAIFCLLXRYSWNU-UHFFFAOYSA-N -1 0 196.202 2.739 50 0 in-vitro AFAARM O=C([O-])c1cc(F)cc2ccccc12 39222607 169356825 /nfs/dbraw/zinc/35/68/25/169356825.db2.gz CWFWCCCXAANHRG-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 in-vitro AFAARM O=C([O-])c1cc2c(Cl)cccc2[nH]1 1683100 169356827 /nfs/dbraw/zinc/35/68/27/169356827.db2.gz VXZHQADIRFFCMJ-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 in-vitro AFAARM O=C([O-])c1cc2c(F)cccc2s1 169302 169356877 /nfs/dbraw/zinc/35/68/77/169356877.db2.gz ZKADPMNICCXSRV-UHFFFAOYSA-N -1 0 196.202 2.739 50 0 in-vitro AFAARM O=C([O-])c1cc2ccc(Cl)cc2[nH]1 2386971 169356915 /nfs/dbraw/zinc/35/69/15/169356915.db2.gz 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O=C([O-])c1ccc(CC2CCC2)cc1 1697824 169357252 /nfs/dbraw/zinc/35/72/52/169357252.db2.gz ABJNZQLPTZVNCG-UHFFFAOYSA-N -1 0 190.242 2.727 50 0 AFAARM O=C([O-])c1ccc(Cl)c(Cl)c1 388271 169357253 /nfs/dbraw/zinc/35/72/53/169357253.db2.gz VPHHJAOJUJHJKD-UHFFFAOYSA-N -1 0 191.013 2.692 50 0 in-vitro AFAARM O=C([O-])c1ccc(F)c2ccsc12 90225712 169357272 /nfs/dbraw/zinc/35/72/72/169357272.db2.gz SOPRMFWHAPJXKL-UHFFFAOYSA-N -1 0 196.202 2.739 50 0 AFAARM O=C([O-])c1ccc(C2CC2)c(Cl)c1 88126283 169357347 /nfs/dbraw/zinc/35/73/47/169357347.db2.gz AIKOAOBVOSMYGN-UHFFFAOYSA-N -1 0 196.633 2.916 50 0 AFAARM O=C([O-])c1ccc(C2CCC2)cc1 1715563 169357358 /nfs/dbraw/zinc/35/73/58/169357358.db2.gz PPXSFFCOYUIJKD-UHFFFAOYSA-N -1 0 176.215 2.652 50 0 in-vitro AFAARM O=C([O-])c1ccc(F)c2ccccc12 62673 169357394 /nfs/dbraw/zinc/35/73/94/169357394.db2.gz DEWIOKQDRWFLFW-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 in-vitro AFAARM O=C([O-])c1cc2sccc2s1 107891 169357457 /nfs/dbraw/zinc/35/74/57/169357457.db2.gz 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4299330 169357917 /nfs/dbraw/zinc/35/79/17/169357917.db2.gz SEMSHKUODWSZFI-UHFFFAOYSA-N -1 0 194.211 2.706 50 0 in-vitro AFAARM O=C([O-])c1ccc(SC2CC2)cc1 90686435 169358173 /nfs/dbraw/zinc/35/81/73/169358173.db2.gz FQFXHZATRHYKCE-UHFFFAOYSA-N -1 0 194.255 2.639 50 0 in-vitro AFAARM O=C([O-])c1ccc2[nH]ccc2c1Cl 82908365 169358208 /nfs/dbraw/zinc/35/82/08/169358208.db2.gz YYRDZTXRLMYLQY-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 AFAARM O=C([O-])c1cccc2c(F)cccc12 16158723 169358634 /nfs/dbraw/zinc/35/86/34/169358634.db2.gz FFZQPQHYIHFBID-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 in-vitro AFAARM O=C([O-])c1cccc2c1CCCCC2 23508969 169358747 /nfs/dbraw/zinc/35/87/47/169358747.db2.gz OLBPEMPWWWWKHB-UHFFFAOYSA-N -1 0 190.242 2.654 50 0 AFAARM O=C([O-])c1cccc(Cl)c1Cl 157872 169358772 /nfs/dbraw/zinc/35/87/72/169358772.db2.gz QAOJBHRZQQDFHA-UHFFFAOYSA-N -1 0 191.013 2.692 50 0 in-vitro AFAARM O=C([O-])c1coc2c(Cl)cccc12 82909731 169360171 /nfs/dbraw/zinc/36/01/71/169360171.db2.gz MOPRSSLPVFTAGU-UHFFFAOYSA-N 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/nfs/dbraw/zinc/36/34/89/169363489.db2.gz HJIAMFHSAAEUKR-UHFFFAOYSA-N -1 0 198.221 2.623 50 0 in-vitro AFAARM O=Cc1c(Cl)cc([O-])cc1Cl 12359518 169402765 /nfs/dbraw/zinc/40/27/65/169402765.db2.gz WWFRBIPLCLSKNH-UHFFFAOYSA-N -1 0 191.013 2.512 50 0 in-vitro AFAARM S=C1CSc2ccccc2[N-]1 13684861 169462412 /nfs/dbraw/zinc/46/24/12/169462412.db2.gz AQWCHSYEHJCCNU-UHFFFAOYSA-N -1 0 181.285 2.532 50 0 AFAARM C[C@@H](C(=O)[O-])C1CCC(F)(F)CC1 139566026 343995261 /nfs/dbraw/zinc/99/52/61/343995261.db2.gz USXTVXJALWOBMF-ZCFIWIBFSA-N -1 0 192.205 2.533 50 0 AFAARM C[C@H](C(=O)[O-])C1CCC(F)(F)CC1 139565894 343995278 /nfs/dbraw/zinc/99/52/78/343995278.db2.gz USXTVXJALWOBMF-LURJTMIESA-N -1 0 192.205 2.533 50 0 AFAARM Fc1cc(F)c(F)c([S-])c1F 119234 170991447 /nfs/dbraw/zinc/99/14/47/170991447.db2.gz IGOGJHYWSOZGAE-UHFFFAOYSA-N -1 0 182.141 2.532 50 0 in-vitro AFAARM O=C([O-])CC12CC3CC(CC(C3)C1)C2 107420 170991609 /nfs/dbraw/zinc/99/16/09/170991609.db2.gz AOTQGWFNFTVXNQ-UHFFFAOYSA-N -1 0 194.274 2.678 50 0 AFAARM O=C([O-])c1ccc2c3c(cccc13)CC2 80395 170991654 /nfs/dbraw/zinc/99/16/54/170991654.db2.gz DXKAWGBIIVQFIE-UHFFFAOYSA-N -1 0 198.221 2.637 50 0 in-vitro AFAARM CC(C)=C(C(=O)[O-])c1ccccc1 173649 170992982 /nfs/dbraw/zinc/99/29/82/170992982.db2.gz FDUUZPAQWRCHOZ-UHFFFAOYSA-N -1 0 176.215 2.565 50 0 AFAARM O=C([O-])C(=C1CCC1)c1ccccc1 344469 170994246 /nfs/dbraw/zinc/99/42/46/170994246.db2.gz OMTUDLFOJYVUGD-UHFFFAOYSA-N -1 0 188.226 2.709 50 0 AFAARM Cc1ccccc1[C@@H](C(=O)[O-])C(C)C 394073 170994923 /nfs/dbraw/zinc/99/49/23/170994923.db2.gz SUDHCDMMONZPEZ-NSHDSACASA-N -1 0 192.258 2.819 50 0 in-vitro AFAARM [S-]c1ccccc1Br 404763 170995452 /nfs/dbraw/zinc/99/54/52/170995452.db2.gz YUQUNWNSQDULTI-UHFFFAOYSA-N -1 0 189.077 2.738 50 0 AFAARM [S-]c1ccccc1Cl 404801 170995633 /nfs/dbraw/zinc/99/56/33/170995633.db2.gz PWOBDMNCYMQTCE-UHFFFAOYSA-N -1 0 144.626 2.629 50 0 in-vitro AFAARM O=C([O-])CC1C2CC3CC(C2)CC1C3 437057 170995673 /nfs/dbraw/zinc/99/56/73/170995673.db2.gz KVBKBENCOHRLFW-UHFFFAOYSA-N -1 0 194.274 2.533 50 0 AFAARM Cc1ccc2[n-]c(=S)oc2c1 574162 170995994 /nfs/dbraw/zinc/99/59/94/170995994.db2.gz NUMDWMDMUXZMHA-UHFFFAOYSA-N -1 0 165.217 2.799 50 0 in-vitro AFAARM CC(C)c1cccc(C(=O)[O-])c1 1689869 171000957 /nfs/dbraw/zinc/00/09/57/171000957.db2.gz DLYVSJDCQZVKMD-UHFFFAOYSA-N -1 0 164.204 2.508 50 0 in-vitro AFAARM CC(C)=CCC/C(C)=C/C(=O)[O-] 1758085 171002577 /nfs/dbraw/zinc/00/25/77/171002577.db2.gz ZHYZQXUYZJNEHD-VQHVLOKHSA-N -1 0 168.236 2.764 50 0 endogenous,in-man AFAARM CCCCc1ccc(CC(=O)[O-])cc1 2022909 171003323 /nfs/dbraw/zinc/00/33/23/171003323.db2.gz ROVMLIKBAVUPPB-UHFFFAOYSA-N -1 0 192.258 2.656 50 0 in-vitro AFAARM CCCCc1ccc(C(=O)[O-])cc1 2022964 171003835 /nfs/dbraw/zinc/00/38/35/171003835.db2.gz JFKUBRAOUZEZSL-UHFFFAOYSA-N -1 0 178.231 2.727 50 0 in-vitro AFAARM O=c1[n-]c(Cl)c(Cl)cc1Cl 2033904 171004201 /nfs/dbraw/zinc/00/42/01/171004201.db2.gz WCYYAQFQZQEUEN-UHFFFAOYSA-N -1 0 198.436 2.747 50 0 endogenous,in-man AFAARM CC(C)c1ccccc1C(=O)[O-] 2038290 171004335 /nfs/dbraw/zinc/00/43/35/171004335.db2.gz BANZVKGLDQDFDV-UHFFFAOYSA-N -1 0 164.204 2.508 50 0 AFAARM O=C([O-])c1ccccc1-c1ccco1 2522306 171006137 /nfs/dbraw/zinc/00/61/37/171006137.db2.gz QRUHYAWZHFTNEA-UHFFFAOYSA-N -1 0 188.182 2.645 50 0 in-vitro AFAARM [O-]c1c(F)ccc(Cl)c1Cl 2527799 171006855 /nfs/dbraw/zinc/00/68/55/171006855.db2.gz ODZXPXPRCGLXRT-UHFFFAOYSA-N -1 0 180.993 2.838 50 0 AFAARM CC(C)/C=C/CCCCC(=O)[O-] 2557556 171007359 /nfs/dbraw/zinc/00/73/59/171007359.db2.gz OCALSPDXYQHUHA-FNORWQNLSA-N -1 0 170.252 2.844 50 0 endogenous,in-man AFAARM [O-]c1c(F)cccc1C(F)(F)F 2560194 171007701 /nfs/dbraw/zinc/00/77/01/171007701.db2.gz UDHBWKRKZXAQPJ-UHFFFAOYSA-N -1 0 180.100 2.550 50 0 in-vitro AFAARM [O-]c1c(Cl)c(F)cc(F)c1Cl 2573957 171008020 /nfs/dbraw/zinc/00/80/20/171008020.db2.gz RBVUEUWRQAOTDL-UHFFFAOYSA-N -1 0 198.983 2.977 50 0 in-vitro AFAARM O=C([O-])c1cccc(-c2ccco2)c1 2584065 171008634 /nfs/dbraw/zinc/00/86/34/171008634.db2.gz RQVVFGRDMHDHNI-UHFFFAOYSA-N -1 0 188.182 2.645 50 0 in-vitro AFAARM CC(/C=C/c1ccc(C)o1)=C\C(=O)[O-] 4812096 171015036 /nfs/dbraw/zinc/01/50/36/171015036.db2.gz HFJUOHSFXVJLLK-VSAQMIDASA-N -1 0 192.214 2.632 50 0 AFAARM CC(/C=C/C(=O)[O-])=C\c1ccccc1 5369382 171016841 /nfs/dbraw/zinc/01/68/41/171016841.db2.gz NWKUGDBRICNTTN-XBLVEGMJSA-N -1 0 188.226 2.731 50 0 AFAARM O=C([O-])c1occc1-c1ccccc1 7784486 171020947 /nfs/dbraw/zinc/02/09/47/171020947.db2.gz FSFXNTONSBUTHK-UHFFFAOYSA-N -1 0 188.182 2.645 50 0 in-vitro AFAARM O=C([O-])c1ccc2cc(F)ccc2c1 8698300 171021781 /nfs/dbraw/zinc/02/17/81/171021781.db2.gz CYKDCZRPLWJEKA-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 AFAARM S=c1[n-]c2cccc(Cl)c2o1 12375026 171025223 /nfs/dbraw/zinc/02/52/23/171025223.db2.gz XXRDNTGJMQMSLW-UHFFFAOYSA-N -1 0 185.635 2.770 50 0 in-vitro AFAARM O=C([O-])C1(C(F)(F)F)CCCCC1 12359145 171025499 /nfs/dbraw/zinc/02/54/99/171025499.db2.gz VFSFTDFBHSFDEE-UHFFFAOYSA-N -1 0 196.168 2.584 50 0 in-vitro AFAARM CC(C)/C=C\CCCCC(=O)[O-] 12370865 171025789 /nfs/dbraw/zinc/02/57/89/171025789.db2.gz OCALSPDXYQHUHA-ALCCZGGFSA-N -1 0 170.252 2.844 50 0 in-vitro AFAARM O=C([O-])c1cccc2ccsc12 12370194 171025810 /nfs/dbraw/zinc/02/58/10/171025810.db2.gz LJPSRTWIAXVPIS-UHFFFAOYSA-N -1 0 178.212 2.600 50 0 in-vitro AFAARM Oc1c(Cl)ccc2cccnc12 13208912 171026500 /nfs/dbraw/zinc/02/65/00/171026500.db2.gz RMJFNYXBFISIET-UHFFFAOYSA-N -1 0 179.606 2.594 50 0 in-vitro AFAARM S=c1[n-]c2sccc2s1 15945277 171029644 /nfs/dbraw/zinc/02/96/44/171029644.db2.gz HLSXTUIBYZZUPI-UHFFFAOYSA-N -1 0 173.287 2.647 50 0 AFAARM O=C([O-])C1(c2cccs2)CCCC1 16837746 171030990 /nfs/dbraw/zinc/03/09/90/171030990.db2.gz CZCLTIDPEQAYOD-UHFFFAOYSA-N -1 0 196.271 2.645 50 0 in-vitro AFAARM O=C([O-])c1[nH]c2ccccc2c1Cl 17200760 171031269 /nfs/dbraw/zinc/03/12/69/171031269.db2.gz MVEQAUFZXJDLOP-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 in-vitro AFAARM Cc1ccccc1[C@@H](C)CC(=O)[O-] 20259964 171037468 /nfs/dbraw/zinc/03/74/68/171037468.db2.gz KDNXCJOQOJLCNJ-VIFPVBQESA-N -1 0 178.231 2.573 50 0 in-vitro AFAARM CCCC(=CC(=O)[O-])CCC 20259923 171037692 /nfs/dbraw/zinc/03/76/92/171037692.db2.gz LMCKTTNJLDJGTQ-UHFFFAOYSA-N -1 0 156.225 2.598 50 0 in-vitro AFAARM Cc1ccccc1[C@H](C)CC(=O)[O-] 20259965 171037917 /nfs/dbraw/zinc/03/79/17/171037917.db2.gz KDNXCJOQOJLCNJ-SECBINFHSA-N -1 0 178.231 2.573 50 0 in-vitro AFAARM Cc1ccccc1C1(C(=O)[O-])CCC1 20429424 171039631 /nfs/dbraw/zinc/03/96/31/171039631.db2.gz OYSYHHVWRKEZFJ-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 in-vitro AFAARM CC1(C)[C@H](C(=O)[O-])[C@H]1c1ccccc1 39237297 171046936 /nfs/dbraw/zinc/04/69/36/171046936.db2.gz BPPWVIXNARUAKK-ZJUUUORDSA-N -1 0 190.242 2.511 50 0 in-vitro AFAARM O=C([O-])CC/C=C/c1ccccc1 33844338 171052022 /nfs/dbraw/zinc/05/20/22/171052022.db2.gz ISCHCBAXHSLKOZ-XBXARRHUSA-N -1 0 176.215 2.565 50 0 in-vitro AFAARM O=C([O-])c1scc(Cl)c1Cl 34333372 171054858 /nfs/dbraw/zinc/05/48/58/171054858.db2.gz SHYXCAMRUUVZKJ-UHFFFAOYSA-N -1 0 197.042 2.753 50 0 AFAARM O=C([O-])c1cccc2cc(F)ccc12 34325831 171055134 /nfs/dbraw/zinc/05/51/34/171055134.db2.gz PRGBEFGWVMWEGQ-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 in-vitro AFAARM O=C([O-])c1cccc2cccc(F)c12 34534451 171055771 /nfs/dbraw/zinc/05/57/71/171055771.db2.gz BQLKWNFNGFWAMH-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 AFAARM Fc1cc(Cl)c(F)cc1[S-] 36533090 171061496 /nfs/dbraw/zinc/06/14/96/171061496.db2.gz BLNYIJVOSLPOLA-UHFFFAOYSA-N -1 0 180.606 2.907 50 0 AFAARM Fc1cc(F)c(Cl)cc1[S-] 36533092 171061526 /nfs/dbraw/zinc/06/15/26/171061526.db2.gz WNGWOEGJKYNQDC-UHFFFAOYSA-N -1 0 180.606 2.907 50 0 AFAARM Fc1cc(Cl)ccc1[S-] 36533021 171061813 /nfs/dbraw/zinc/06/18/13/171061813.db2.gz PDYQPWASCIGBCP-UHFFFAOYSA-N -1 0 162.616 2.768 50 0 AFAARM CC(C)(C)[C@@H](C(=O)[O-])c1ccccc1 38212693 171068292 /nfs/dbraw/zinc/06/82/92/171068292.db2.gz DAOGRNTZCLFPNH-SNVBAGLBSA-N -1 0 192.258 2.901 50 0 AFAARM CC(C)c1ccsc1C(=O)[O-] 38342013 171069443 /nfs/dbraw/zinc/06/94/43/171069443.db2.gz CGMGPCMCOGRNSC-UHFFFAOYSA-N -1 0 170.233 2.570 50 0 in-vitro AFAARM [O-]c1c(Cl)ccc(Cl)c1F 38529765 171069961 /nfs/dbraw/zinc/06/99/61/171069961.db2.gz BBXJSLMPYFSGER-UHFFFAOYSA-N -1 0 180.993 2.838 50 0 AFAARM CCSC(=S)Nc1ccccn1 38890006 171070395 /nfs/dbraw/zinc/07/03/95/171070395.db2.gz ZCXHKAIAVJUBPJ-UHFFFAOYSA-N -1 0 198.316 2.532 50 0 in-vitro AFAARM O=C([O-])Cc1cc2ccccc2s1 39281982 171078003 /nfs/dbraw/zinc/07/80/03/171078003.db2.gz SAAWNQLNUJBOLW-UHFFFAOYSA-N -1 0 192.239 2.528 50 0 in-vitro AFAARM [O-]c1c(F)cc(Cl)cc1Cl 39373016 171078907 /nfs/dbraw/zinc/07/89/07/171078907.db2.gz NQLVRAWNANTXSI-UHFFFAOYSA-N -1 0 180.993 2.838 50 0 in-vitro AFAARM O=C([O-])CC/C=C/c1ccc(F)cc1 41206591 171082977 /nfs/dbraw/zinc/08/29/77/171082977.db2.gz RFDQZGBDIZQZKE-HNQUOIGGSA-N -1 0 194.205 2.704 50 0 AFAARM Cc1ccccc1C1(CC(=O)[O-])CC1 41204977 171083420 /nfs/dbraw/zinc/08/34/20/171083420.db2.gz TWHLKVMLSMGBIC-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 AFAARM Cc1ccccc1C(C)(C)CC(=O)[O-] 41205883 171083438 /nfs/dbraw/zinc/08/34/38/171083438.db2.gz NAJONEDEYRAZPA-UHFFFAOYSA-N -1 0 192.258 2.747 50 0 AFAARM C=Cc1c(F)c(F)c([O-])c(F)c1F 64370239 171104605 /nfs/dbraw/zinc/10/46/05/171104605.db2.gz PJELNCULMQLNIG-UHFFFAOYSA-N -1 0 192.111 2.592 50 0 in-vitro AFAARM O=C([O-])c1cccc(-c2ccoc2)c1 68978161 171105559 /nfs/dbraw/zinc/10/55/59/171105559.db2.gz DCAILKBZRXPEOL-UHFFFAOYSA-N -1 0 188.182 2.645 50 0 AFAARM O=C([O-])c1ccccc1-c1ccoc1 68978177 171105857 /nfs/dbraw/zinc/10/58/57/171105857.db2.gz CISJARHLTJWRBM-UHFFFAOYSA-N -1 0 188.182 2.645 50 0 AFAARM [O-]c1c(Cl)ncc2ccccc12 71257327 171107196 /nfs/dbraw/zinc/10/71/96/171107196.db2.gz HLMAYSDUIAOBQE-UHFFFAOYSA-N -1 0 179.606 2.594 50 0 in-vitro AFAARM CCC1(C(=O)[O-])CCC(F)(F)CC1 71609058 171108728 /nfs/dbraw/zinc/10/87/28/171108728.db2.gz YBAXHQHIEFEKIF-UHFFFAOYSA-N -1 0 192.205 2.677 50 0 in-vitro AFAARM O=Cc1ccc(Cl)c([O-])c1Cl 75629674 171114443 /nfs/dbraw/zinc/11/44/43/171114443.db2.gz WJGVQZPOZRUELJ-UHFFFAOYSA-N -1 0 191.013 2.512 50 0 in-vitro AFAARM O=C([O-])c1ccc2ccccc2c1F 75914851 171115862 /nfs/dbraw/zinc/11/58/62/171115862.db2.gz XKFQSLSAPMCGQS-UHFFFAOYSA-N -1 0 190.173 2.677 50 0 AFAARM CC(C)(C)[C@@H](C(=O)[O-])C1CCCC1 82877430 171126666 /nfs/dbraw/zinc/12/66/66/171126666.db2.gz UXRVXFFPRGIEMZ-SECBINFHSA-N -1 0 184.279 2.924 50 0 AFAARM O=C([O-])CC1(c2ccccc2)CCC1 84350021 171131599 /nfs/dbraw/zinc/13/15/99/171131599.db2.gz VEFGXARPBQMJHU-UHFFFAOYSA-N -1 0 190.242 2.583 50 0 AFAARM O=C([O-])c1cccc(C2CCC2)c1 88190013 171133345 /nfs/dbraw/zinc/13/33/45/171133345.db2.gz UJQRIEBZAHFCEV-UHFFFAOYSA-N -1 0 176.215 2.652 50 0 in-vitro AFAARM O=C([O-])c1ccc2cc[nH]c2c1Cl 89209098 171133805 /nfs/dbraw/zinc/13/38/05/171133805.db2.gz RWHUWCQJGDUVIZ-UHFFFAOYSA-N -1 0 195.605 2.520 50 0 AFAARM O=C([O-])c1ccc2occ(Cl)c2c1 95630394 171136776 /nfs/dbraw/zinc/13/67/76/171136776.db2.gz BUMRVFSXXVNQMM-UHFFFAOYSA-N -1 0 196.589 2.784 50 0 AFAARM CC(C)C(=O)C=C([O-])c1cccs1 1596531 171162950 /nfs/dbraw/zinc/16/29/50/171162950.db2.gz XRTHXGCCCJCFGT-UHFFFAOYSA-N -1 0 196.271 2.546 50 0 AFAARM [S-]c1ccc(Br)cc1 164869 171172398 /nfs/dbraw/zinc/17/23/98/171172398.db2.gz FTBCOQFMQSTCQQ-UHFFFAOYSA-N -1 0 189.077 2.738 50 0 in-vitro AFAARM Fc1c([S-])cccc1OC(F)F 263623189 171188237 /nfs/dbraw/zinc/18/82/37/171188237.db2.gz FMCURHVXYODMHG-UHFFFAOYSA-N -1 0 194.177 2.716 50 0 AFAARM CC[Si](C)(CC)CCC(=O)[O-] 195751616 171200110 /nfs/dbraw/zinc/20/01/10/171200110.db2.gz NVGJOMICHLNFKX-UHFFFAOYSA-N -1 0 174.316 2.580 50 0 AFAARM O=C([O-])c1cccc2ccccc12 84134 171214864 /nfs/dbraw/zinc/21/48/64/171214864.db2.gz LNETULKMXZVUST-UHFFFAOYSA-N -1 0 172.183 2.538 50 0 in-vitro AFAARM O=Cc1ccc(Cl)c(Cl)c1[O-] 32166489 171217069 /nfs/dbraw/zinc/21/70/69/171217069.db2.gz WSUWZPYQCSWACI-UHFFFAOYSA-N -1 0 191.013 2.512 50 0 AFAARM CC(C)c1cccc(C(=O)[O-])c1F 232742682 344688938 /nfs/dbraw/zinc/68/89/38/344688938.db2.gz LSPSVPIJTNNZMS-UHFFFAOYSA-N -1 0 182.194 2.647 50 0 AFAARM O=Cc1cc([O-])c(Cl)cc1Cl 238679507 344818602 /nfs/dbraw/zinc/81/86/02/344818602.db2.gz UGFNAHIFKWLQEV-UHFFFAOYSA-N -1 0 191.013 2.512 50 0 AFAARM CC(C)/C(=C/C(=O)[O-])c1ccccc1 5481642 351344692 /nfs/dbraw/zinc/34/46/92/351344692.db2.gz XXGKKUISXOKYDJ-FLIBITNWSA-N -1 0 190.242 2.811 50 0 AFAARM O=C([O-])c1ccc2cccc3c2c1CC3 404931 229145370 /nfs/dbraw/zinc/14/53/70/229145370.db2.gz ZXXIJZWLJULTML-UHFFFAOYSA-N -1 0 198.221 2.637 50 0 AFAARM Cc1ccccc1SCCC(=O)[O-] 400319 229145399 /nfs/dbraw/zinc/14/53/99/229145399.db2.gz OCHWQEKUVXZPCI-UHFFFAOYSA-N -1 0 196.271 2.562 50 0 AFAARM CC(C)c1ccc(C(=O)[O-])c(Cl)n1 84324395 325609664 /nfs/dbraw/zinc/60/96/64/325609664.db2.gz JFFDBWXZMOAYBN-UHFFFAOYSA-N -1 0 199.637 2.557 50 0 AFAARM CC[C@H](C)C[C@H](C)/C=C/C(=O)[O-] 34599244 325599471 /nfs/dbraw/zinc/59/94/71/325599471.db2.gz PGTUICKKILVNFW-VFPASMGPSA-N -1 0 170.252 2.700 50 0 AFAARM CC1(C)CCC(C)(C(=O)[O-])CC1 83778530 325608826 /nfs/dbraw/zinc/60/88/26/325608826.db2.gz XGGZKBKOKROZMK-UHFFFAOYSA-N -1 0 170.252 2.678 50 0 AFAARM O=C([O-])c1cc2cscc2s1 104684696 325618046 /nfs/dbraw/zinc/61/80/46/325618046.db2.gz IZBPOIZFVYLFEP-UHFFFAOYSA-N -1 0 184.241 2.661 50 0 AFAARM Cc1c(Cl)cc(N)c(O)c1Cl 56851 342924879 /nfs/dbraw/zinc/92/48/79/342924879.db2.gz QDOGSLSGLUTSQL-UHFFFAOYSA-N -1 0 192.045 2.590 50 0 in-vitro AFAARM Cc1cc(C)c(C)c(C(=O)[O-])c1C 42485 342925010 /nfs/dbraw/zinc/92/50/10/342925010.db2.gz STIDRZRESMTQBD-UHFFFAOYSA-N -1 0 178.231 2.618 50 0 in-vitro AFAARM O=C([O-])C1(c2ccccc2)CCCC1 62072 342925572 /nfs/dbraw/zinc/92/55/72/342925572.db2.gz RHPCYZLXNNRRMB-UHFFFAOYSA-N -1 0 190.242 2.583 50 0 in-vitro AFAARM Cc1ccc2oc(=S)[n-]c2c1 100723 342926944 /nfs/dbraw/zinc/92/69/44/342926944.db2.gz SSWZUOXLFTXIEZ-UHFFFAOYSA-N -1 0 165.217 2.799 50 0 in-vitro AFAARM CC(C)c1ccc(/C=C/C(=O)[O-])cc1 120434 342927435 /nfs/dbraw/zinc/92/74/35/342927435.db2.gz SJDOOXOUSJDYFE-VMPITWQZSA-N -1 0 190.242 2.908 50 0 biogenic,in-vitro AFAARM CC12CCCC(C(=O)[O-])(CCC1)C2 136296 342927659 /nfs/dbraw/zinc/92/76/59/342927659.db2.gz YIKIESMRPJSYAY-UHFFFAOYSA-N -1 0 182.263 2.822 50 0 in-vitro AFAARM CC(C)c1ccc(C(=O)[O-])cc1 151915 342928110 /nfs/dbraw/zinc/92/81/10/342928110.db2.gz CKMXAIVXVKGGFM-UHFFFAOYSA-N -1 0 164.204 2.508 50 0 endogenous,in-man AFAARM [S-]c1cccc(Cl)c1 152948 342928677 /nfs/dbraw/zinc/92/86/77/342928677.db2.gz CQJDYPZUDYXHLM-UHFFFAOYSA-N -1 0 144.626 2.629 50 0 AFAARM Cc1ccc2sc(C(=O)[O-])cc2c1 161990 342930126 /nfs/dbraw/zinc/93/01/26/342930126.db2.gz OUFWTHMQVXSBCF-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 in-vitro AFAARM Cc1ccc(SCCC(=O)[O-])cc1 161513 342930214 /nfs/dbraw/zinc/93/02/14/342930214.db2.gz ZRYGVBRPRKRFHJ-UHFFFAOYSA-N -1 0 196.271 2.562 50 0 in-vitro AFAARM [O-]c1c(Cl)cccc1Cl 164836 342930465 /nfs/dbraw/zinc/93/04/65/342930465.db2.gz HOLHYSJJBXSLMV-UHFFFAOYSA-N -1 0 163.003 2.699 50 0 in-vitro AFAARM Cc1ccc2cc(C(=O)[O-])ccc2c1 330260 342933245 /nfs/dbraw/zinc/93/32/45/342933245.db2.gz VOCNMTIGMYPFPY-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 AFAARM CC[C@@H](CC(=O)[O-])c1ccccc1 334359 342933872 /nfs/dbraw/zinc/93/38/72/342933872.db2.gz NJEKDDOCPZKREE-VIFPVBQESA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM Cc1csc2ccc(C(=O)[O-])cc12 339181 342934326 /nfs/dbraw/zinc/93/43/26/342934326.db2.gz XGOWVNJGEXECLA-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 AFAARM C[C@H]1C[C@@](C)(C(=O)[O-])CCC1(C)C 345859 342934739 /nfs/dbraw/zinc/93/47/39/342934739.db2.gz CTSCBJOZKTVHGO-KWQFWETISA-N -1 0 184.279 2.924 50 0 AFAARM C[C@H]1C[C@](C)(C(=O)[O-])CCC1(C)C 345857 342934867 /nfs/dbraw/zinc/93/48/67/342934867.db2.gz CTSCBJOZKTVHGO-GZMMTYOYSA-N -1 0 184.279 2.924 50 0 AFAARM [S-]c1ccc(Cl)cc1 388159 342935575 /nfs/dbraw/zinc/93/55/75/342935575.db2.gz VZXOZSQDJJNBRC-UHFFFAOYSA-N -1 0 144.626 2.629 50 0 AFAARM [O-]c1cccc(Cl)c1Cl 388511 342935919 /nfs/dbraw/zinc/93/59/19/342935919.db2.gz UMPSXRYVXUPCOS-UHFFFAOYSA-N -1 0 163.003 2.699 50 0 in-vitro AFAARM [S-]c1cccc2cccnc12 389710 342935938 /nfs/dbraw/zinc/93/59/38/342935938.db2.gz MHTSJSRDFXZFHQ-UHFFFAOYSA-N -1 0 161.229 2.524 50 0 in-vitro AFAARM Cc1cc(C(=O)[O-])c(C)c(C)c1C 390983 342936282 /nfs/dbraw/zinc/93/62/82/342936282.db2.gz JEBOPSGVIIUIQD-UHFFFAOYSA-N -1 0 178.231 2.618 50 0 AFAARM Cc1ccc([C@@H](C)CC(=O)[O-])cc1 393397 342936678 /nfs/dbraw/zinc/93/66/78/342936678.db2.gz ZWWPDLKCTGONCK-VIFPVBQESA-N -1 0 178.231 2.573 50 0 biogenic,in-vitro AFAARM O=C([O-])c1ccc2ccccc2c1 391805 342936734 /nfs/dbraw/zinc/93/67/34/342936734.db2.gz UOBYKYZJUGYBDK-UHFFFAOYSA-N -1 0 172.183 2.538 50 0 in-vitro AFAARM Cc1ccc([C@H](C)CC(=O)[O-])cc1 393398 342936837 /nfs/dbraw/zinc/93/68/37/342936837.db2.gz ZWWPDLKCTGONCK-SECBINFHSA-N -1 0 178.231 2.573 50 0 biogenic,in-vitro AFAARM CC[C@H](C(=O)[O-])c1ccccc1C 394113 342936916 /nfs/dbraw/zinc/93/69/16/342936916.db2.gz NLFAKPCNQNYINV-VIFPVBQESA-N -1 0 178.231 2.573 50 0 AFAARM Cc1ccccc1[C@H](C(=O)[O-])C(C)C 394072 342936933 /nfs/dbraw/zinc/93/69/33/342936933.db2.gz SUDHCDMMONZPEZ-LLVKDONJSA-N -1 0 192.258 2.819 50 0 in-vitro AFAARM Cc1ccc(C)c(CCCC(=O)[O-])c1 393663 342936938 /nfs/dbraw/zinc/93/69/38/342936938.db2.gz XNTQOUBHYSKYOI-UHFFFAOYSA-N -1 0 192.258 2.711 50 0 in-vitro AFAARM CCC(C(=O)[O-])=C1CCCCC1 394289 342937050 /nfs/dbraw/zinc/93/70/50/342937050.db2.gz ZSGDYZYTKTWFGK-UHFFFAOYSA-N -1 0 168.236 2.742 50 0 AFAARM C[C@H](CC(=O)[O-])CC(C)(C)C 394380 342937079 /nfs/dbraw/zinc/93/70/79/342937079.db2.gz OILUAKBAMVLXGF-SSDOTTSWSA-N -1 0 158.241 2.533 50 0 AFAARM C[C@H](c1ccccc1)[C@@H](C)C(=O)[O-] 397796 342937796 /nfs/dbraw/zinc/93/77/96/342937796.db2.gz NRYIIIVJCVRSSH-DTWKUNHWSA-N -1 0 178.231 2.511 50 0 AFAARM C[C@H](C(=O)[O-])[C@@H](C)c1ccccc1 397797 342937882 /nfs/dbraw/zinc/93/78/82/342937882.db2.gz NRYIIIVJCVRSSH-BDAKNGLRSA-N -1 0 178.231 2.511 50 0 AFAARM Cc1cc(Cl)cc2c([O-])csc12 398634 342937902 /nfs/dbraw/zinc/93/79/02/342937902.db2.gz XIFPWWFIRGSMPN-UHFFFAOYSA-N -1 0 198.674 2.937 50 0 AFAARM C[C@H](C(=O)[O-])[C@H](C)c1ccccc1 397798 342937940 /nfs/dbraw/zinc/93/79/40/342937940.db2.gz NRYIIIVJCVRSSH-IUCAKERBSA-N -1 0 178.231 2.511 50 0 AFAARM [S-]c1cccc(Br)c1 404764 342938529 /nfs/dbraw/zinc/93/85/29/342938529.db2.gz HNGQQUDFJDROPY-UHFFFAOYSA-N -1 0 189.077 2.738 50 0 in-vitro AFAARM CC[C@H](C)[C@H](C(=O)[O-])c1ccccc1 407102 342938819 /nfs/dbraw/zinc/93/88/19/342938819.db2.gz NQVALZRLGIRTKX-ONGXEEELSA-N -1 0 192.258 2.901 50 0 in-vitro AFAARM Cc1cc(Cl)ccc1[S-] 405149 342939011 /nfs/dbraw/zinc/93/90/11/342939011.db2.gz YIUPEFSJLWXHJR-UHFFFAOYSA-N -1 0 158.653 2.937 50 0 AFAARM Cc1c(C(=O)[O-])sc2ccsc12 480686 342939647 /nfs/dbraw/zinc/93/96/47/342939647.db2.gz IBDGTYDGJDZXII-UHFFFAOYSA-N -1 0 198.268 2.969 50 0 AFAARM CC[C@H](C)Oc1ccc(C(=O)[O-])cc1 489619 342940027 /nfs/dbraw/zinc/94/00/27/342940027.db2.gz LCMFDJQAHNDLEI-QMMMGPOBSA-N -1 0 194.230 2.562 50 0 biogenic,in-vitro AFAARM Cc1cccc(C[C@H](C)CC(=O)[O-])c1 507860 342940364 /nfs/dbraw/zinc/94/03/64/342940364.db2.gz OOAHVAKPAKCMHB-JTQLQIEISA-N -1 0 192.258 2.648 50 0 AFAARM Cc1cccc(C[C@@H](C)CC(=O)[O-])c1 507859 342940514 /nfs/dbraw/zinc/94/05/14/342940514.db2.gz OOAHVAKPAKCMHB-SNVBAGLBSA-N -1 0 192.258 2.648 50 0 AFAARM CC[C@H](C)Oc1cccc(C(=O)[O-])c1 523145 342940875 /nfs/dbraw/zinc/94/08/75/342940875.db2.gz IAQNJTPPIHLAJV-QMMMGPOBSA-N -1 0 194.230 2.562 50 0 in-vitro AFAARM C[C@H]1CCc2c(C(=O)[O-])csc2C1 548746 342940929 /nfs/dbraw/zinc/94/09/29/342940929.db2.gz SPYKIQRRGBUFSE-LURJTMIESA-N -1 0 196.271 2.571 50 0 in-vitro AFAARM O=C([O-])c1cccc2sccc12 730811 342941089 /nfs/dbraw/zinc/94/10/89/342941089.db2.gz REVHWEJAHDLSTJ-UHFFFAOYSA-N -1 0 178.212 2.600 50 0 in-vitro AFAARM Cc1ccc(S[C@@H](C)C(=O)[O-])cc1 572048 342941184 /nfs/dbraw/zinc/94/11/84/342941184.db2.gz QZQJNDLCXSAWEN-QMMMGPOBSA-N -1 0 196.271 2.560 50 0 in-vitro AFAARM CCCC1CCC(C(=O)[O-])CC1 1405438 342944962 /nfs/dbraw/zinc/94/49/62/342944962.db2.gz QCNUKEGGHOLBES-UHFFFAOYSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM Cc1ccc2c(C(=O)[O-])cccc2c1 1571201 342948224 /nfs/dbraw/zinc/94/82/24/342948224.db2.gz CQEFVJGDGBHWKH-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 in-vitro AFAARM Cc1ccc(Cl)cc1[S-] 1575675 342948380 /nfs/dbraw/zinc/94/83/80/342948380.db2.gz CKUHTPJQIPSKFS-UHFFFAOYSA-N -1 0 158.653 2.937 50 0 in-vitro AFAARM Cc1cc(Cl)c(C(=O)[O-])cc1C 1602014 342951084 /nfs/dbraw/zinc/95/10/84/342951084.db2.gz XBZNOTXVXOPTJB-UHFFFAOYSA-N -1 0 184.622 2.655 50 0 AFAARM Cc1ccc(Cl)c(C(=O)[O-])c1C 1602044 342951258 /nfs/dbraw/zinc/95/12/58/342951258.db2.gz UFNGKBNVEUVMPQ-UHFFFAOYSA-N -1 0 184.622 2.655 50 0 AFAARM Cc1cc(C)c(Cl)c(C(=O)[O-])c1C 1626875 342953014 /nfs/dbraw/zinc/95/30/14/342953014.db2.gz UUXKFHFNMBOTDU-UHFFFAOYSA-N -1 0 198.649 2.963 50 0 AFAARM Cc1ccc(CCCC(=O)[O-])c(C)c1 1635720 342953452 /nfs/dbraw/zinc/95/34/52/342953452.db2.gz UKUFUTCEBAUOMN-UHFFFAOYSA-N -1 0 192.258 2.711 50 0 AFAARM CCc1ccc(CCCC(=O)[O-])cc1 1646258 342954029 /nfs/dbraw/zinc/95/40/29/342954029.db2.gz IDXWSFCOUZYCMF-UHFFFAOYSA-N -1 0 192.258 2.656 50 0 in-vitro AFAARM CC(C)[C@@H]1CC[C@](C)(C(=O)[O-])C1 1648352 342954158 /nfs/dbraw/zinc/95/41/58/342954158.db2.gz IBDVYGIGYPWWBX-SCZZXKLOSA-N -1 0 170.252 2.533 50 0 AFAARM CCC(CC)(C(=O)[O-])c1ccccc1 1651857 342954581 /nfs/dbraw/zinc/95/45/81/342954581.db2.gz PYXQBGGQMBEYLO-UHFFFAOYSA-N -1 0 192.258 2.829 50 0 in-vitro AFAARM CCCCCC[C@H](C)C(=O)[O-] 1665972 342955614 /nfs/dbraw/zinc/95/56/14/342955614.db2.gz YSEQNZOXHCKLOG-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 AFAARM CC(C)Cc1ccc(C(=O)[O-])cc1 1673971 342956815 /nfs/dbraw/zinc/95/68/15/342956815.db2.gz VUBBCFWWSKOHTH-UHFFFAOYSA-N -1 0 178.231 2.583 50 0 in-vitro AFAARM CCCCNc1ccc(C(=O)[O-])cc1 1676685 342957176 /nfs/dbraw/zinc/95/71/76/342957176.db2.gz YCCRFDDXAVMSLM-UHFFFAOYSA-N -1 0 193.246 2.597 50 0 in-vitro AFAARM CC(C)[C@H]1CC[C@](C)(C(=O)[O-])C1 1684563 342958244 /nfs/dbraw/zinc/95/82/44/342958244.db2.gz IBDVYGIGYPWWBX-WPRPVWTQSA-N -1 0 170.252 2.533 50 0 AFAARM CC(C)[C@@H]1CC[C@@](C)(C(=O)[O-])C1 1684565 342958316 /nfs/dbraw/zinc/95/83/16/342958316.db2.gz IBDVYGIGYPWWBX-PSASIEDQSA-N -1 0 170.252 2.533 50 0 AFAARM CC(C)[C@@H]1CC[C@H](C)C[C@H]1C(=O)[O-] 1685790 342958489 /nfs/dbraw/zinc/95/84/89/342958489.db2.gz MNVSUVYRIVXDBK-LPEHRKFASA-N -1 0 184.279 2.779 50 0 AFAARM Cc1cc(CCCC(=O)[O-])c(C)s1 1688652 342958670 /nfs/dbraw/zinc/95/86/70/342958670.db2.gz RSLTWBYDRVPLDX-UHFFFAOYSA-N -1 0 198.287 2.772 50 0 in-vitro AFAARM CCCCOc1ccc(C(=O)[O-])cc1 1690099 342958911 /nfs/dbraw/zinc/95/89/11/342958911.db2.gz LAUFPZPAKULAGB-UHFFFAOYSA-N -1 0 194.230 2.564 50 0 biogenic,in-vitro AFAARM CC[C@@](C)(CCC(C)C)C(=O)[O-] 1849707 342964842 /nfs/dbraw/zinc/96/48/42/342964842.db2.gz PKJSRUTWBDIWAR-JTQLQIEISA-N -1 0 172.268 2.924 50 0 AFAARM Cc1ccc([C@@H](C)CCC(=O)[O-])cc1 2001392 342965875 /nfs/dbraw/zinc/96/58/75/342965875.db2.gz WSXBHPNNXXHZAP-JTQLQIEISA-N -1 0 192.258 2.963 50 0 endogenous,in-man AFAARM Cc1ccc2ccccc2c1C(=O)[O-] 1995294 342965878 /nfs/dbraw/zinc/96/58/78/342965878.db2.gz ZSPDYGICHBLYSD-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 in-vitro AFAARM CCCCNc1ccccc1C(=O)[O-] 1926217 342966029 /nfs/dbraw/zinc/96/60/29/342966029.db2.gz DHBHUGJZAZYELM-UHFFFAOYSA-N -1 0 193.246 2.597 50 0 in-vitro AFAARM CCCC[C@](C)(CC)C(=O)[O-] 2009914 342966452 /nfs/dbraw/zinc/96/64/52/342966452.db2.gz LYIMSMCQBKXQDK-VIFPVBQESA-N -1 0 158.241 2.678 50 0 AFAARM CC[C@H](C(=O)[O-])c1ccc(Cl)cc1 2011465 342966525 /nfs/dbraw/zinc/96/65/25/342966525.db2.gz CVZHTBMFVPENFE-VIFPVBQESA-N -1 0 198.649 2.918 50 0 in-vitro AFAARM CCc1ccc(O)c(Cl)c1 2016918 342966934 /nfs/dbraw/zinc/96/69/34/342966934.db2.gz QNQRRCHRJHMSLF-UHFFFAOYSA-N -1 0 156.612 2.608 50 0 AFAARM CCCCC[C@H](CC)C(=O)[O-] 2027357 342967085 /nfs/dbraw/zinc/96/70/85/342967085.db2.gz DYWSVUBJGFTOQC-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 endogenous,in-man AFAARM CC[C@H](C(=O)[O-])C1CCCCC1 2036274 342967862 /nfs/dbraw/zinc/96/78/62/342967862.db2.gz RPXFDOOFVNTCQA-VIFPVBQESA-N -1 0 170.252 2.678 50 0 AFAARM Cc1cc(O)c(C(C)C)cc1C(=O)[O-] 2040065 342968638 /nfs/dbraw/zinc/96/86/38/342968638.db2.gz FZGYCAHIHBHTNY-UHFFFAOYSA-N -1 0 194.230 2.522 50 0 in-vitro AFAARM CC[C@H](C)CCCCC(=O)[O-] 2040419 342968700 /nfs/dbraw/zinc/96/87/00/342968700.db2.gz GPOPHQSTNHUENT-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 in-vitro AFAARM CCCCCC[C@@H](C)C(=O)[O-] 2048303 342969523 /nfs/dbraw/zinc/96/95/23/342969523.db2.gz YSEQNZOXHCKLOG-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 AFAARM Cc1cc(C)cc([S-])c1 2168422 342970472 /nfs/dbraw/zinc/97/04/72/342970472.db2.gz CESBAYSBPMVAEI-UHFFFAOYSA-N -1 0 138.235 2.592 50 0 in-vitro AFAARM CCCC(CCC)CC(=O)[O-] 2383217 342971947 /nfs/dbraw/zinc/97/19/47/342971947.db2.gz VSWVHHCWUCZFBB-UHFFFAOYSA-N -1 0 158.241 2.678 50 0 AFAARM Cc1cc(C(C)(C)C)oc1C(=O)[O-] 2507257 342972857 /nfs/dbraw/zinc/97/28/57/342972857.db2.gz ZWQUKLHDVRKODH-UHFFFAOYSA-N -1 0 182.219 2.584 50 0 AFAARM Cc1ccc(C(C)(C)CC(=O)[O-])cc1 2518298 342973743 /nfs/dbraw/zinc/97/37/43/342973743.db2.gz LXMASNUOAKLCJK-UHFFFAOYSA-N -1 0 192.258 2.747 50 0 in-vitro AFAARM CCCCC[C@H](C)CC(=O)[O-] 2530732 342974533 /nfs/dbraw/zinc/97/45/33/342974533.db2.gz YKSWLQPMYFCNBG-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 AFAARM CCCC[C@H](CC)CC(=O)[O-] 2528259 342974549 /nfs/dbraw/zinc/97/45/49/342974549.db2.gz MCLMZMISZCYBBG-QMMMGPOBSA-N -1 0 158.241 2.678 50 0 in-vitro AFAARM C[C@H](C(=O)[O-])c1cccc(Cl)c1 2530005 342974780 /nfs/dbraw/zinc/97/47/80/342974780.db2.gz YRUBJDXEYFCYCX-LURJTMIESA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM Cc1cc(C)c(/C=C/C(=O)[O-])cc1C 2554881 342976060 /nfs/dbraw/zinc/97/60/60/342976060.db2.gz OUSXTDXBZCOQIT-SNAWJCMRSA-N -1 0 190.242 2.710 50 0 in-vitro AFAARM CC(C)[C@@H](C(=O)[O-])c1ccc(F)cc1 2574365 342977999 /nfs/dbraw/zinc/97/79/99/342977999.db2.gz YBQLHBYGMUXCEW-SNVBAGLBSA-N -1 0 196.221 2.650 50 0 in-vitro AFAARM CCCCC/C=C/CCC(=O)[O-] 2575199 342978053 /nfs/dbraw/zinc/97/80/53/342978053.db2.gz XKZKQTCECFWKBN-VOTSOKGWSA-N -1 0 170.252 2.988 50 0 biogenic,in-vivo AFAARM CCC(C)(C)CCCC(=O)[O-] 2578818 342978483 /nfs/dbraw/zinc/97/84/83/342978483.db2.gz KJJOTMPRIAEKNN-UHFFFAOYSA-N -1 0 158.241 2.678 50 0 AFAARM CCCCCC(C)(C)C(=O)[O-] 2582019 342978596 /nfs/dbraw/zinc/97/85/96/342978596.db2.gz QRMMMWOSHHVOCJ-UHFFFAOYSA-N -1 0 158.241 2.678 50 0 in-vitro AFAARM C[C@H](C(=O)[O-])c1ccc(Cl)cc1 2584605 342979245 /nfs/dbraw/zinc/97/92/45/342979245.db2.gz YOZILQVNIWNPFP-LURJTMIESA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM Cc1c(C(=O)[O-])oc2ccc(F)cc12 2705481 342979556 /nfs/dbraw/zinc/97/95/56/342979556.db2.gz GMIDGDXRCTUPNM-UHFFFAOYSA-N -1 0 194.161 2.579 50 0 in-vitro AFAARM CCCCCc1ccc(C(=O)[O-])nc1 3099891 342980578 /nfs/dbraw/zinc/98/05/78/342980578.db2.gz BOHRWPVFCVAKKS-UHFFFAOYSA-N -1 0 193.246 2.513 50 0 AFAARM Cc1ccc(/C=C/C(=O)[O-])cc1Cl 3426891 342982184 /nfs/dbraw/zinc/98/21/84/342982184.db2.gz VTCSIQPEKZWNPN-SNAWJCMRSA-N -1 0 196.633 2.746 50 0 AFAARM Cc1c(C(=O)[O-])oc2c(F)cccc12 3440372 342982379 /nfs/dbraw/zinc/98/23/79/342982379.db2.gz POKSDBKGWXHSCS-UHFFFAOYSA-N -1 0 194.161 2.579 50 0 in-vitro AFAARM C[C@H]1CC[C@](C)(C(=O)[O-])C1(C)C 3846003 342984598 /nfs/dbraw/zinc/98/45/98/342984598.db2.gz JDFOIACPOPEQLS-OIBJUYFYSA-N -1 0 170.252 2.533 50 0 AFAARM C[C@H]1CC[C@@](C)(C(=O)[O-])C1(C)C 3846002 342984674 /nfs/dbraw/zinc/98/46/74/342984674.db2.gz JDFOIACPOPEQLS-XVKPBYJWSA-N -1 0 170.252 2.533 50 0 AFAARM CC[C@H](C)c1ccc(C(=O)[O-])cc1 3848664 342985005 /nfs/dbraw/zinc/98/50/05/342985005.db2.gz ZRWYTSGILDBAGH-QMMMGPOBSA-N -1 0 178.231 2.898 50 0 in-vitro AFAARM Cc1ccc2[n-]c(=S)sc2c1 3881270 342985832 /nfs/dbraw/zinc/98/58/32/342985832.db2.gz KECHYAFVYLLNCH-UHFFFAOYSA-N -1 0 181.285 2.893 50 0 AFAARM C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)[O-])o1 4219155 342988839 /nfs/dbraw/zinc/98/88/39/342988839.db2.gz AWPMLPOPHQPMJY-AUQQLDAUSA-N -1 0 192.214 2.501 50 0 in-vitro AFAARM C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)[O-])o1 4219157 342988841 /nfs/dbraw/zinc/98/88/41/342988841.db2.gz AWPMLPOPHQPMJY-RAOXUYTKSA-N -1 0 192.214 2.501 50 0 in-vitro AFAARM CC(C)Oc1cccc([S-])c1 4267208 342989722 /nfs/dbraw/zinc/98/97/22/342989722.db2.gz CBGJTIYHMKYCMR-UHFFFAOYSA-N -1 0 168.261 2.763 50 0 AFAARM CCCC(=O)C=C([O-])c1ccccc1 4353334 342990860 /nfs/dbraw/zinc/99/08/60/342990860.db2.gz WBMJETLNTZLTFE-UHFFFAOYSA-N -1 0 190.242 2.629 50 0 AFAARM CC(C)[C@@H](C(=O)[O-])c1ccccc1 4578881 342993314 /nfs/dbraw/zinc/99/33/14/342993314.db2.gz HDLQGISFYDYWFJ-SNVBAGLBSA-N -1 0 178.231 2.511 50 0 in-vitro AFAARM CC(C)[C@H]1CC[C@@H](C)C[C@H]1C(=O)[O-] 4723078 342994376 /nfs/dbraw/zinc/99/43/76/342994376.db2.gz MNVSUVYRIVXDBK-OPRDCNLKSA-N -1 0 184.279 2.779 50 0 AFAARM C[C@H](CCC(=O)[O-])c1ccccc1 4782836 342995223 /nfs/dbraw/zinc/99/52/23/342995223.db2.gz UIIMQLPOAXFKFW-SECBINFHSA-N -1 0 178.231 2.655 50 0 in-vitro AFAARM CC[C@](C)(CC(=O)[O-])c1ccccc1 4789856 342995727 /nfs/dbraw/zinc/99/57/27/342995727.db2.gz ORKUGUZBAAGDJX-GFCCVEGCSA-N -1 0 192.258 2.829 50 0 AFAARM CC[C@@](C)(CC(=O)[O-])c1ccccc1 4789853 342995860 /nfs/dbraw/zinc/99/58/60/342995860.db2.gz ORKUGUZBAAGDJX-LBPRGKRZSA-N -1 0 192.258 2.829 50 0 AFAARM CC/C(=C\c1ccccc1)C(=O)[O-] 4797971 342995890 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192.258 2.991 50 0 AFAARM CCCCC/C=C/C=C/C(=O)[O-] 5820000 343008612 /nfs/dbraw/zinc/00/86/12/343008612.db2.gz YKHVVNDSWHSBPA-BLHCBFLLSA-N -1 0 168.236 2.764 50 0 in-vitro AFAARM CCc1cc(CC)cc(C(=O)[O-])c1 5956187 343010506 /nfs/dbraw/zinc/01/05/06/343010506.db2.gz MSWNGSGXXVLVPG-UHFFFAOYSA-N -1 0 178.231 2.510 50 0 AFAARM CCCCC[C@@H](C)CC(=O)[O-] 5973284 343010975 /nfs/dbraw/zinc/01/09/75/343010975.db2.gz YKSWLQPMYFCNBG-MRVPVSSYSA-N -1 0 158.241 2.678 50 0 AFAARM C[C@H]1C[C@H](CC(=O)[O-])CC(C)(C)C1 6037942 343011801 /nfs/dbraw/zinc/01/18/01/343011801.db2.gz VXUHWUNUVYCREV-DTWKUNHWSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@H]1C[C@@H](CC(=O)[O-])CC(C)(C)C1 6066605 343011847 /nfs/dbraw/zinc/01/18/47/343011847.db2.gz VXUHWUNUVYCREV-IUCAKERBSA-N -1 0 184.279 2.924 50 0 AFAARM C[C@H](CC(=O)[O-])C1CCCCC1 6176154 343013180 /nfs/dbraw/zinc/01/31/80/343013180.db2.gz CDPQZLVBRUMMRQ-MRVPVSSYSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM C[C@H](CC(=O)[O-])c1ccc(Cl)cc1 6442863 343014736 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CBKRIEHLKJRGGM-SSDOTTSWSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM C[C@H](Cc1cccc(Cl)c1)C(=O)[O-] 9280441 343021693 /nfs/dbraw/zinc/02/16/93/343021693.db2.gz KSPGRSKQMCBYNX-SSDOTTSWSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM CC[C@H](CC(=O)[O-])c1ccc(C)cc1 11628767 343022961 /nfs/dbraw/zinc/02/29/61/343022961.db2.gz KPEUQALJJUQYKQ-SNVBAGLBSA-N -1 0 192.258 2.963 50 0 in-vitro AFAARM CC[C@H](CC(=O)[O-])c1ccc(F)cc1 11628781 343023440 /nfs/dbraw/zinc/02/34/40/343023440.db2.gz CAQPQVXWKXGBJO-MRVPVSSYSA-N -1 0 196.221 2.794 50 0 AFAARM C[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] 11976522 343027657 /nfs/dbraw/zinc/02/76/57/343027657.db2.gz DFLJNMPGPGFGBR-SSDOTTSWSA-N -1 0 198.649 2.603 50 0 in-vitro AFAARM CC[C@@H](Cc1cccc(C)c1)C(=O)[O-] 11976719 343027676 /nfs/dbraw/zinc/02/76/76/343027676.db2.gz YSTKXRCHDCTBKP-NSHDSACASA-N -1 0 192.258 2.648 50 0 AFAARM CC[C@@H](Cc1ccccc1C)C(=O)[O-] 11976698 343027753 /nfs/dbraw/zinc/02/77/53/343027753.db2.gz LZQXCZAMTDDSRO-JTQLQIEISA-N -1 0 192.258 2.648 50 0 AFAARM CC[C@](C)(C(=O)[O-])c1cccs1 12336834 343028366 /nfs/dbraw/zinc/02/83/66/343028366.db2.gz YEZDCLXQBCFFHQ-VIFPVBQESA-N -1 0 184.260 2.500 50 0 AFAARM CC(C)c1ccc(C(=O)[O-])s1 12394713 343029610 /nfs/dbraw/zinc/02/96/10/343029610.db2.gz UNRLIVDGCWAZQO-UHFFFAOYSA-N -1 0 170.233 2.570 50 0 in-vitro AFAARM CCCCOc1ccccc1C(=O)[O-] 12403757 343030511 /nfs/dbraw/zinc/03/05/11/343030511.db2.gz UABHETFCVNRGNL-UHFFFAOYSA-N -1 0 194.230 2.564 50 0 in-vitro AFAARM Cc1cc(C)c(C)c([S@](=O)[O-])c1C 12409079 343030973 /nfs/dbraw/zinc/03/09/73/343030973.db2.gz XCIGFRWYJNLLQP-UHFFFAOYSA-N -1 0 198.287 2.501 50 0 in-vitro AFAARM C[C@H](C(=O)[O-])c1ccccc1Cl 12649285 343031965 /nfs/dbraw/zinc/03/19/65/343031965.db2.gz DNBIDYXUQOSGDT-LURJTMIESA-N -1 0 184.622 2.528 50 0 in-vitro AFAARM CC(C)c1ccc([C@H](C)C(=O)[O-])cc1 13646161 343036962 /nfs/dbraw/zinc/03/69/62/343036962.db2.gz DESVPZPAXGJCGM-VIFPVBQESA-N -1 0 192.258 2.998 50 0 in-vitro AFAARM CCCCCCOC(=S)[S-] 13763919 343037325 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-1 0 138.235 2.592 50 0 in-vitro AFAARM Cc1ccc([C@@H](C(=O)[O-])C(C)C)cc1 19726418 343058776 /nfs/dbraw/zinc/05/87/76/343058776.db2.gz VIECDMJPZIPGAX-NSHDSACASA-N -1 0 192.258 2.819 50 0 in-vitro AFAARM CCc1ccccc1[S-] 19735106 343059457 /nfs/dbraw/zinc/05/94/57/343059457.db2.gz ABROBCBIIWHVNS-UHFFFAOYSA-N -1 0 138.235 2.538 50 0 endogenous,in-man AFAARM Cc1cc(C(C)(C)C)ccc1C(=O)[O-] 19801542 343060742 /nfs/dbraw/zinc/06/07/42/343060742.db2.gz IBAQIFNSDBQOMU-UHFFFAOYSA-N -1 0 192.258 2.991 50 0 AFAARM Cc1cc(C)c([S-])c(C)c1 19851577 343062561 /nfs/dbraw/zinc/06/25/61/343062561.db2.gz PKANQZUPJCMBAK-UHFFFAOYSA-N -1 0 152.262 2.901 50 0 in-vitro AFAARM CCc1ccc(CC)c(C(=O)[O-])c1 20120518 343067781 /nfs/dbraw/zinc/06/77/81/343067781.db2.gz ZPXLHBBIXUFXFV-UHFFFAOYSA-N -1 0 178.231 2.510 50 0 AFAARM CC[C@H](C)Oc1ccccc1C(=O)[O-] 20217274 343069375 /nfs/dbraw/zinc/06/93/75/343069375.db2.gz QQBIFTKOEMNXBP-QMMMGPOBSA-N -1 0 194.230 2.562 50 0 in-vitro AFAARM CCc1c(C(=O)[O-])oc2ccccc12 20429362 343073291 /nfs/dbraw/zinc/07/32/91/343073291.db2.gz PSJMNAIMOCVKGC-UHFFFAOYSA-N -1 0 190.198 2.693 50 0 in-vitro AFAARM CC(C)Oc1ccc([S-])cc1 20434911 343073449 /nfs/dbraw/zinc/07/34/49/343073449.db2.gz LHJATWWCJZZRBU-UHFFFAOYSA-N -1 0 168.261 2.763 50 0 AFAARM CC(C)Sc1ccc(C(=O)[O-])cc1 22212417 343080662 /nfs/dbraw/zinc/08/06/62/343080662.db2.gz CPQZLTQBBLQRIN-UHFFFAOYSA-N -1 0 196.271 2.885 50 0 AFAARM CC(C)Sc1cccc(C(=O)[O-])c1 26424207 343087920 /nfs/dbraw/zinc/08/79/20/343087920.db2.gz OPAFGGLXKOKGCI-UHFFFAOYSA-N -1 0 196.271 2.885 50 0 AFAARM Cc1ccc(C(C)C)cc1C(=O)[O-] 31623249 343093861 /nfs/dbraw/zinc/09/38/61/343093861.db2.gz QCTZFEMYDOAQLE-UHFFFAOYSA-N -1 0 178.231 2.817 50 0 AFAARM Cc1cccc(C(C)(C)CC(=O)[O-])c1 32008524 343096776 /nfs/dbraw/zinc/09/67/76/343096776.db2.gz WXPMUKIBMKPKPW-UHFFFAOYSA-N -1 0 192.258 2.747 50 0 AFAARM Cc1cccc2cccc(C(=O)[O-])c12 32207979 343100960 /nfs/dbraw/zinc/10/09/60/343100960.db2.gz FLBHUCKQJRXXQB-UHFFFAOYSA-N -1 0 186.210 2.846 50 0 AFAARM O=C([O-])c1ccc2ccsc2c1 32220939 343101387 /nfs/dbraw/zinc/10/13/87/343101387.db2.gz VMGLLMDIYIPVHX-UHFFFAOYSA-N -1 0 178.212 2.600 50 0 in-vitro AFAARM Cc1cccc2sc(C(=O)[O-])cc12 32232099 343102049 /nfs/dbraw/zinc/10/20/49/343102049.db2.gz OCANRQFAJMJHTR-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 AFAARM CC1=C(C(=O)[O-])C(C)(C)CCC1 33505633 343105233 /nfs/dbraw/zinc/10/52/33/343105233.db2.gz XOQRKINTHIDGND-UHFFFAOYSA-N -1 0 168.236 2.598 50 0 AFAARM CCCC[C@H](C(=O)[O-])C(C)C 33820260 343106464 /nfs/dbraw/zinc/10/64/64/343106464.db2.gz GNAKABFIXDKLCV-QMMMGPOBSA-N -1 0 158.241 2.533 50 0 AFAARM CCCC[C@@H](C(=O)[O-])C(C)C 33820261 343106666 /nfs/dbraw/zinc/10/66/66/343106666.db2.gz GNAKABFIXDKLCV-MRVPVSSYSA-N -1 0 158.241 2.533 50 0 AFAARM CC(C)Cc1ccccc1C(=O)[O-] 34252972 343114560 /nfs/dbraw/zinc/11/45/60/343114560.db2.gz PSHADDQTSCEAHY-UHFFFAOYSA-N -1 0 178.231 2.583 50 0 in-vitro AFAARM Cc1cccc2oc(=S)[n-]c12 34499132 343120370 /nfs/dbraw/zinc/12/03/70/343120370.db2.gz 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Cc1c(NC(C)C)cccc1C(=O)[O-] 37122720 343161036 /nfs/dbraw/zinc/16/10/36/343161036.db2.gz SMTXUTBDHFNSRN-UHFFFAOYSA-N -1 0 193.246 2.514 50 0 in-vitro AFAARM Cc1ccc(C2(C(=O)[O-])CCC2)cc1 37382605 343167154 /nfs/dbraw/zinc/16/71/54/343167154.db2.gz GFNPCJCIUWSWIV-UHFFFAOYSA-N -1 0 190.242 2.501 50 0 in-vitro AFAARM CCc1ccc(C(=O)[O-])cc1Cl 37594059 343172576 /nfs/dbraw/zinc/17/25/76/343172576.db2.gz OSIAOEJRKVOTDE-UHFFFAOYSA-N -1 0 184.622 2.601 50 0 in-vitro AFAARM Cc1ccc2sc(=S)[n-]c2c1 38482145 343188685 /nfs/dbraw/zinc/18/86/85/343188685.db2.gz ILDUPWKUQLPLKK-UHFFFAOYSA-N -1 0 181.285 2.893 50 0 in-vitro AFAARM Cc1cc(/C=C/C(=O)[O-])cc(C)c1F 38530053 343188885 /nfs/dbraw/zinc/18/88/85/343188885.db2.gz ZZSIWROWICLMIQ-ONEGZZNKSA-N -1 0 194.205 2.540 50 0 AFAARM CCc1cc(Cl)ccc1C(=O)[O-] 39017870 343192945 /nfs/dbraw/zinc/19/29/45/343192945.db2.gz OYRBBSKHKUSUBI-UHFFFAOYSA-N -1 0 184.622 2.601 50 0 in-vitro AFAARM CCc1c(Cl)cccc1C(=O)[O-] 39233619 343207186 /nfs/dbraw/zinc/20/71/86/343207186.db2.gz WAJWCFNSNAGTIL-UHFFFAOYSA-N -1 0 184.622 2.601 50 0 AFAARM CCCC[C@H](C(=O)[O-])C(C)(C)C 39477265 343212840 /nfs/dbraw/zinc/21/28/40/343212840.db2.gz NBXCASFPBUZPGF-MRVPVSSYSA-N -1 0 172.268 2.924 50 0 AFAARM Cc1ccc2scc(C(=O)[O-])c2c1 39305764 343209931 /nfs/dbraw/zinc/20/99/31/343209931.db2.gz QDDGDCHXGAATCK-UHFFFAOYSA-N -1 0 192.239 2.908 50 0 AFAARM CCc1oc2ccccc2c1C(=O)[O-] 39305472 343209963 /nfs/dbraw/zinc/20/99/63/343209963.db2.gz TUGDACOXNMKOOC-UHFFFAOYSA-N -1 0 190.198 2.693 50 0 in-vitro AFAARM C[C@H](CC1CCCCC1)C(=O)[O-] 39375470 343211623 /nfs/dbraw/zinc/21/16/23/343211623.db2.gz SAOPJNFYPNUPSE-MRVPVSSYSA-N -1 0 170.252 2.678 50 0 in-vitro AFAARM CCCCc1cccc(C(=O)[O-])c1 39419416 343212112 /nfs/dbraw/zinc/21/21/12/343212112.db2.gz BDLOUJHJYJKMON-UHFFFAOYSA-N -1 0 178.231 2.727 50 0 AFAARM CCCC[C@@H](C(=O)[O-])C(C)(C)C 39477263 343212878 /nfs/dbraw/zinc/21/28/78/343212878.db2.gz NBXCASFPBUZPGF-QMMMGPOBSA-N -1 0 172.268 2.924 50 0 AFAARM 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