COC(=O)c1ccccc1O ZINC000000000490 13/34/55/168133455 OSWPMRLSEDHDFF-UHFFFAOYSA-N 0 152.149 AD 1.179 0 Anodyne ref ADAARN COC(=O)c1ccccc1O fda endogenous O=C(O)c1ccccc1O ZINC000000001554 99/09/84/170990984 YGSDEFSMJLZEOE-UHFFFAOYSA-N -1 138.122 AD 1.09 0 Anodyne ref ADAARM O=C([O-])c1ccccc1O fda metabolite COc1ccc(O)cc1 ZINC000000001684 99/05/95/170990595 NWVVVBRKAWDGAB-UHFFFAOYSA-N 0 124.139 AD 1.401 0 Anodyne ref ADAARN COc1ccc(O)cc1 world endogenous CC(=O)Nc1cccc(O)c1 ZINC000000001691 92/35/50/342923550 QLNWXBAGRTUKKI-UHFFFAOYSA-N 0 151.165 AD 1.351 0 Anodyne ref ADAARN CC(=O)Nc1cccc(O)c1 world COC(=O)c1ccc(O)cc1 ZINC000000001712 41/09/40/574410940 LXCFILQKKLGQFO-UHFFFAOYSA-N -1 152.149 AD 1.179 3 Anodyne high ADAAHM COC(=O)c1ccc([O-])cc1 in-man endogenous COC(=O)c1ccc(O)cc1 ZINC000000001712 41/09/39/574410939 LXCFILQKKLGQFO-UHFFFAOYSA-N -1 152.149 AD 1.179 0 Anodyne ref ADAARM COC(=O)c1ccc(O)cc1 in-man endogenous CC1OC(C)OC(C)O1 ZINC000000001886 92/36/49/342923649 SQYNKIJPMDEDEG-UHFFFAOYSA-N 0 132.159 AD 1.088 0 Anodyne ref ADAARN CC1OC(C)OC(C)O1 world endogenous CCC(=O)Nc1ccc(O)cc1 ZINC000000001888 92/37/88/342923788 SSMYTAQHMUHRSK-UHFFFAOYSA-N 0 165.192 AD 1.741 0 Anodyne ref ADAARN CCC(=O)Nc1ccc(O)cc1 in-man CCC(=O)c1ccc(O)cc1 ZINC000000001890 92/37/01/342923701 RARSHUDCJQSEFJ-UHFFFAOYSA-N -1 150.177 AD 1.985 1 Anodyne mid ADAAMM CCC(=O)c1ccc([O-])cc1 world CCC(=O)c1ccc(O)cc1 ZINC000000001890 92/36/99/342923699 RARSHUDCJQSEFJ-UHFFFAOYSA-N 0 150.177 AD 1.985 0 Anodyne ref ADAARN CCC(=O)c1ccc(O)cc1 world O=Cc1ccc2c(c1)OCO2 ZINC000000001953 26/85/22/351268522 SATCULPHIDQDRE-UHFFFAOYSA-N 0 150.133 AD 1.228 0 Anodyne ref ADAARN O=Cc1ccc2c(c1)OCO2 in-man endogenous Oc1cccc(O)c1 ZINC000000002028 92/37/43/342923743 GHMLBKRAJCXXBS-UHFFFAOYSA-N 0 110.112 AD 1.098 0 Anodyne ref ADAARN Oc1cccc(O)c1 fda endogenous Oc1cccc2cccnc12 ZINC000000008492 26/79/40/351267940 MCJGNVYPOGVAJF-UHFFFAOYSA-N 0 145.161 AD 1.94 0 Anodyne ref ADAARN Oc1cccc2cccnc12 fda metabolite Nc1ccc(F)cc1 ZINC000000013613 29/21/20/169292120 KRZCOLNOCZKSDF-UHFFFAOYSA-N 0 111.119 AD 1.408 0 Anodyne ref ADAARN Nc1ccc(F)cc1 in-vitro COC(=O)c1ccc(C=O)cc1 ZINC000000016592 13/08/70/168130870 FEIOASZZURHTHB-UHFFFAOYSA-N 0 164.16 AD 1.286 0 Anodyne ref ADAARN COC(=O)c1ccc(C=O)cc1 in-vitro biogenic COc1ccc(C(=O)NC(C)C)cc1 ZINC000000029528 24/46/96/168244696 BDSTYGAKARCHAY-UHFFFAOYSA-N 0 193.246 AD 1.833 0 Anodyne ref ADAARN COc1ccc(C(=O)NC(C)C)cc1 Cc1cc(N)c(O)cc1C ZINC000000031294 92/39/98/342923998 JEASLLCHQHBBGM-UHFFFAOYSA-N 0 137.182 AD 1.591 0 Anodyne ref ADAARN Cc1cc(N)c(O)cc1C NC(=O)c1c(N)sc2c1CCCC2 ZINC000000035817 16/40/05/169164005 FFAKFORHXDNYEN-UHFFFAOYSA-N 0 196.275 AD 1.308 0 Anodyne ref ADAARN NC(=O)c1c(N)sc2c1CCCC2 Cc1n[nH]c(C)c1Br ZINC000000035824 92/44/64/342924464 RISOHYOEPYWKOB-UHFFFAOYSA-N 0 175.029 AD 1.789 0 Anodyne ref ADAARN Cc1n[nH]c(C)c1Br CC(=O)Nc1ccc(C(C)=O)cc1 ZINC000000035845 92/45/28/342924528 WECHHDJTILFYQT-UHFFFAOYSA-N 0 177.203 AD 1.848 0 Anodyne ref ADAARN CC(=O)Nc1ccc(C(C)=O)cc1 CCC(=O)Nc1cccc(C(N)=O)c1 ZINC000000036680 92/46/20/342924620 ATXPEEOVYIDKCI-UHFFFAOYSA-N 0 192.218 AD 1.134 0 Anodyne ref ADAARN CCC(=O)Nc1cccc(C(N)=O)c1 Cc1ccc([C@H](O)c2nccn2C)o1 ZINC000000038542 92/45/39/342924539 XODOLRXSMDLCKO-VIFPVBQESA-N 0 192.218 AD 1.403 0 Anodyne ref ADAARN Cc1ccc([C@H](O)c2nccn2C)o1 Cc1ccc([C@@H](O)c2nccn2C)o1 ZINC000000038543 92/46/29/342924629 XODOLRXSMDLCKO-SECBINFHSA-N 0 192.218 AD 1.403 0 Anodyne ref ADAARN Cc1ccc([C@@H](O)c2nccn2C)o1 Cc1ccc(CCC(=O)O)o1 ZINC000000038605 92/45/95/342924595 IGKLZYYMKYWZRS-UHFFFAOYSA-N -1 154.165 AD 1.605 0 Anodyne ref ADAARM Cc1ccc(CCC(=O)[O-])o1 COC(=O)c1cc(C)sc1N ZINC000000038759 12/85/40/168128540 GHPDMFBHITXJAZ-UHFFFAOYSA-N 0 171.221 AD 1.425 0 Anodyne ref ADAARN COC(=O)c1cc(C)sc1N CCOC(=O)c1[nH]c(C)cc1C ZINC000000038817 36/65/38/167366538 IZSBSZYFPYIJDI-UHFFFAOYSA-N 0 167.208 AD 1.808 0 Anodyne ref ADAARN CCOC(=O)c1[nH]c(C)cc1C O=C(O)COc1ccccc1[N+](=O)[O-] ZINC000000043872 34/21/55/169342155 TYHHDWAHJRRYCU-UHFFFAOYSA-N -1 197.146 AD 1.058 0 Bother ref ADBARM O=C([O-])COc1ccccc1[N+](=O)[O-] in-vitro Cn1ccnc1[C@H](O)c1ccccc1 ZINC000000045841 05/37/21/169053721 YJZWZSIAWLAIRO-SNVBAGLBSA-N 0 188.23 AD 1.502 0 Anodyne ref ADAARN Cn1ccnc1[C@H](O)c1ccccc1 Cn1ccnc1[C@@H](O)c1ccccc1 ZINC000000045842 05/32/01/169053201 YJZWZSIAWLAIRO-JTQLQIEISA-N 0 188.23 AD 1.502 0 Anodyne ref ADAARN Cn1ccnc1[C@@H](O)c1ccccc1 CCc1ccc(OCC(=O)O)cc1 ZINC000000047638 92/49/41/342924941 WVELHLIHMYYZAT-UHFFFAOYSA-N -1 180.203 AD 1.712 0 Anodyne ref ADAARM CCc1ccc(OCC(=O)[O-])cc1 Nc1cccc(Cl)c1 ZINC000000047986 29/70/38/169297038 PNPCRKVUWYDDST-UHFFFAOYSA-N 0 127.574 AD 1.922 0 Anodyne ref ADAARN Nc1cccc(Cl)c1 Nc1cccc([N+](=O)[O-])c1 ZINC000000047987 29/76/07/169297607 XJCVRTZCHMZPBD-UHFFFAOYSA-N 0 138.126 AD 1.177 0 Bother ref ADBARN Nc1cccc([N+](=O)[O-])c1 Nc1cccc(N2CCCC2=O)c1 ZINC000000050246 29/65/77/169296577 ZQGGRBIDRBYUJS-UHFFFAOYSA-N 0 176.219 AD 1.396 0 Anodyne ref ADAARN Nc1cccc(N2CCCC2=O)c1 OCc1ccccc1CN1CCCC1 ZINC000000054753 26/95/17/351269517 PFXHKECPFIBDRU-UHFFFAOYSA-N 0 191.274 AD 1.775 3 Anodyne high ADAAHN OCc1ccccc1CN1CCCC1 OCc1ccccc1CN1CCCC1 ZINC000000054753 26/95/06/351269506 PFXHKECPFIBDRU-UHFFFAOYSA-N 1 191.274 AD 1.775 0 Anodyne ref ADAARO OCc1ccccc1C[NH+]1CCCC1 O=C(O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000054929 33/42/05/169334205 WWXMVRYHLZMQIG-SNAWJCMRSA-N -1 193.158 AD 1.693 0 Bother ref ADBARM O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1 in-vitro biogenic O=[N+]([O-])/C=C/c1ccco1 ZINC000000055261 92/50/64/342925064 WVUICGOYGDHVBH-ONEGZZNKSA-N 0 139.11 AD 1.527 0 Bother ref ADBARN O=[N+]([O-])/C=C/c1ccco1 Cc1ccc(C(=O)O)o1 ZINC000000062699 92/54/42/342925442 OVOCLWJUABOAPL-UHFFFAOYSA-N -1 126.111 AD 1.286 0 Anodyne ref ADAARM Cc1ccc(C(=O)[O-])o1 in-man CNCc1cccs1 ZINC000000064945 02/03/79/168020379 TTXJMSRLGMWEJZ-UHFFFAOYSA-N 1 127.212 AD 1.468 0 Anodyne ref ADAARO C[NH2+]Cc1cccs1 Cn1ccnc1[C@H](O)c1cccs1 ZINC000000064951 05/43/26/169054326 CBFYFUUPVYIGCM-MRVPVSSYSA-N 0 194.259 AD 1.563 0 Anodyne ref ADAARN Cn1ccnc1[C@H](O)c1cccs1 Cn1ccnc1[C@@H](O)c1cccs1 ZINC000000064956 05/45/55/169054555 CBFYFUUPVYIGCM-QMMMGPOBSA-N 0 194.259 AD 1.563 0 Anodyne ref ADAARN Cn1ccnc1[C@@H](O)c1cccs1 O=C(O)c1ccc(Br)o1 ZINC000000066017 35/75/87/169357587 YVTQHZDUDUCGRD-UHFFFAOYSA-N -1 190.98 AD 1.74 0 Anodyne ref ADAARM O=C([O-])c1ccc(Br)o1 in-vitro CC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000000066986 92/55/55/342925555 YMHUULKGTGEHHQ-UHFFFAOYSA-N 0 194.19 AD 1.862 0 Bother ref ADBARN CC(=O)Nc1cc([N+](=O)[O-])ccc1C O=C1C=CC(=O)N1c1ccc(F)cc1 ZINC000000067093 36/69/89/169366989 SBKKXWSZVVDOLR-UHFFFAOYSA-N 0 191.161 AD 1.255 0 Anodyne ref ADAARN O=C1C=CC(=O)N1c1ccc(F)cc1 COc1ccc(O[C@@H](C)C(=O)O)cc1 ZINC000000073632 25/66/66/168256666 MIEKOFWWHVOKQX-ZETCQYMHSA-N -1 196.202 AD 1.547 0 Anodyne ref ADAARM COc1ccc(O[C@@H](C)C(=O)[O-])cc1 in-man endogenous COc1ccc(O[C@H](C)C(=O)O)cc1 ZINC000000073634 25/69/33/168256933 MIEKOFWWHVOKQX-SSDOTTSWSA-N -1 196.202 AD 1.547 0 Anodyne ref ADAARM COc1ccc(O[C@H](C)C(=O)[O-])cc1 in-man endogenous O=c1ccc2ccccc2o1 ZINC000000074709 42/04/30/169420430 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 0 146.145 AD 1.793 0 Anodyne ref ADAARN O=c1ccc2ccccc2o1 world biogenic COc1ccc(/C=C/C(=O)O)cc1 ZINC000000077999 24/33/33/168243333 AFDXODALSZRGIH-QPJJXVBHSA-N -1 178.187 AD 1.793 0 Anodyne ref ADAARM COc1ccc(/C=C/C(=O)[O-])cc1 in-man endogenous O=C(O)COc1ccc([N+](=O)[O-])cc1 ZINC000000078021 34/21/11/169342111 AVDLFIONKHGQAP-UHFFFAOYSA-N -1 197.146 AD 1.058 0 Bother ref ADBARM O=C([O-])COc1ccc([N+](=O)[O-])cc1 COc1ccc(OCC(=O)O)cc1 ZINC000000078023 25/66/71/168256671 BHFSBJHPPFJCOS-UHFFFAOYSA-N -1 182.175 AD 1.159 0 Anodyne ref ADAARM COc1ccc(OCC(=O)[O-])cc1 CN(C)CCC(=O)c1ccccc1 ZINC000000079582 92/58/26/342925826 QMNXJNURJISYMS-UHFFFAOYSA-N 0 177.247 AD 1.821 3 Anodyne high ADAAHN CN(C)CCC(=O)c1ccccc1 CN(C)CCC(=O)c1ccccc1 ZINC000000079582 92/58/24/342925824 QMNXJNURJISYMS-UHFFFAOYSA-N 1 177.247 AD 1.821 0 Anodyne ref ADAARO C[NH+](C)CCC(=O)c1ccccc1 Nc1ccc(N2CCOCC2)cc1 ZINC000000080614 17/84/09/132178409 PHNDZBFLOPIMSM-UHFFFAOYSA-N 1 178.235 AD 1.105 2 Clean low ADCALO [NH3+]c1ccc(N2CCOCC2)cc1 Nc1ccc(N2CCOCC2)cc1 ZINC000000080614 17/84/04/132178404 PHNDZBFLOPIMSM-UHFFFAOYSA-N 0 178.235 AD 1.105 0 Clean ref ADCARN Nc1ccc(N2CCOCC2)cc1 O=C(O)CCOc1ccccc1 ZINC000000080797 33/87/49/169338749 BUSOTUQRURCMCM-UHFFFAOYSA-N -1 166.176 AD 1.54 0 Anodyne ref ADAARM O=C([O-])CCOc1ccccc1 world CC(=O)Nc1ccc(C)cc1 ZINC000000080878 28/41/62/166284162 YICAMJWHIUMFDI-UHFFFAOYSA-N 0 149.193 AD 1.953 0 Anodyne ref ADAARN CC(=O)Nc1ccc(C)cc1 in-vitro Cc1ccccc1OCC(=O)O ZINC000000080893 92/57/63/342925763 QJVXBRUGKLCUMY-UHFFFAOYSA-N -1 166.176 AD 1.458 0 Anodyne ref ADAARM Cc1ccccc1OCC(=O)[O-] O=C(O)c1ccc2ccccc2n1 ZINC000000084153 92/65/82/342926582 LOAUVZALPPNFOQ-UHFFFAOYSA-N -1 173.171 AD 1.933 0 Anodyne ref ADAARM O=C([O-])c1ccc2ccccc2n1 in-man endogenous Cc1ccc(OCC(=O)O)cc1C ZINC000000084182 92/62/30/342926230 GIEQJKZWTIFEJM-UHFFFAOYSA-N -1 180.203 AD 1.767 0 Anodyne ref ADAARM Cc1ccc(OCC(=O)[O-])cc1C Cc1ccc(OCC(=O)O)cc1 ZINC000000084957 82/97/72/168829772 SFTDDFBJWUWKMN-UHFFFAOYSA-N -1 166.176 AD 1.458 0 Anodyne ref ADAARM Cc1ccc(OCC(=O)[O-])cc1 Cc1c(Cl)cccc1NN ZINC000000085244 92/63/38/342926338 OTKORKMZHLQZQS-UHFFFAOYSA-N 0 156.616 AD 1.934 0 Anodyne ref ADAARN Cc1c(Cl)cccc1NN COC(=O)c1ccc(OC)cc1 ZINC000000087933 41/09/38/574410938 DDIZAANNODHTRB-UHFFFAOYSA-N 0 166.176 AD 1.482 0 Anodyne ref ADAARN COC(=O)c1ccc(OC)cc1 in-man endogenous CC(=O)c1cc(C)ccc1O ZINC000000088245 31/76/12/166317612 YNPDFBFVMJNGKZ-UHFFFAOYSA-N 0 150.177 AD 1.903 0 Anodyne ref ADAARN CC(=O)c1cc(C)ccc1O in-man endogenous Cc1ccc(/C=N/NC(N)=S)s1 ZINC000000095745 79/62/68/168796268 DQHCYNJJYRJYLA-RUDMXATFSA-N 0 199.304 AD 1.224 0 Mild ref ADEARN Cc1ccc(/C=N/NC(N)=S)s1 CC(C)(C)NC(=O)c1ccccc1N ZINC000000098465 36/39/67/166363967 YHBZJCBYHUVKCM-UHFFFAOYSA-N 0 192.262 AD 1.797 0 Anodyne ref ADAARN CC(C)(C)NC(=O)c1ccccc1N C[C@@H](C(=O)O)n1cccc1 ZINC000000106408 32/99/90/168329990 MTHRJNLVFAQKOG-LURJTMIESA-N -1 139.154 AD 1.134 0 Anodyne ref ADAARM C[C@@H](C(=O)[O-])n1cccc1 C[C@H](C(=O)O)n1cccc1 ZINC000000106411 51/61/29/168516129 MTHRJNLVFAQKOG-ZCFIWIBFSA-N -1 139.154 AD 1.134 0 Anodyne ref ADAARM C[C@H](C(=O)[O-])n1cccc1 Nc1ccccc1C(=O)N1CCCC1 ZINC000000106731 29/88/48/169298848 AAHCONIDGZPHOL-UHFFFAOYSA-N 0 190.246 AD 1.505 0 Anodyne ref ADAARN Nc1ccccc1C(=O)N1CCCC1 CCOC(=O)c1c(C)n[nH]c1C ZINC000000109930 36/68/17/167366817 BCKARVLFIJPHQU-UHFFFAOYSA-N 0 168.196 AD 1.203 0 Anodyne ref ADAARN CCOC(=O)c1c(C)n[nH]c1C in-vivo O=C(O)COc1ccccc1Cl ZINC000000117582 34/16/88/169341688 OPQYFNRLWBWCST-UHFFFAOYSA-N -1 186.594 AD 1.803 0 Anodyne ref ADAARM O=C([O-])COc1ccccc1Cl CCOC(=O)c1cc(C(C)(C)C)n[nH]1 ZINC000000118764 36/96/44/167369644 RCXMILPYEKVQLB-UHFFFAOYSA-N 0 196.25 AD 1.884 0 Anodyne ref ADAARN CCOC(=O)c1cc(C(C)(C)C)[nH]n1 CC[C@H](Oc1ccccc1)C(=O)O ZINC000000119444 92/75/05/342927505 TVSPPYGAFOVROT-VIFPVBQESA-N -1 180.203 AD 1.929 0 Anodyne ref ADAARM CC[C@H](Oc1ccccc1)C(=O)[O-] CC[C@@H](Oc1ccccc1)C(=O)O ZINC000000119448 92/71/93/342927193 TVSPPYGAFOVROT-SECBINFHSA-N -1 180.203 AD 1.929 0 Anodyne ref ADAARM CC[C@@H](Oc1ccccc1)C(=O)[O-] CCOc1ccc(C(=O)O)cc1 ZINC000000120469 41/38/77/167413877 SHSGDXCJYVZFTP-UHFFFAOYSA-N -1 166.176 AD 1.783 0 Anodyne ref ADAARM CCOc1ccc(C(=O)[O-])cc1 Cc1cccc(C)c1OCC(=O)O ZINC000000120508 86/36/86/168863686 MLBCURLNKYKBEQ-UHFFFAOYSA-N -1 180.203 AD 1.767 0 Anodyne ref ADAARM Cc1cccc(C)c1OCC(=O)[O-] in-vivo Nc1ccc(O)c2ncccc12 ZINC000000120515 29/25/68/169292568 YDEUKNRKEYICTH-UHFFFAOYSA-N 0 160.176 AD 1.523 0 Anodyne ref ADAARN Nc1ccc(O)c2ncccc12 in-vivo O=C(O)CCc1ccc(F)cc1 ZINC000000122509 33/91/64/169339164 ZMKXWDPUXLPHCA-UHFFFAOYSA-N -1 168.167 AD 1.843 0 Anodyne ref ADAARM O=C([O-])CCc1ccc(F)cc1 CCC(=O)Nc1ccc(N)cc1 ZINC000000123135 92/73/05/342927305 MOUFEEIQCXUUMY-UHFFFAOYSA-N 0 164.208 AD 1.617 0 Clean ref ADCARN CCC(=O)Nc1ccc(N)cc1 Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000000128107 29/17/55/169291755 WDNQOCWBZBGFHU-UHFFFAOYSA-N 0 190.246 AD 1.505 0 Anodyne ref ADAARN Nc1ccc(C(=O)N2CCCC2)cc1 O=C(O)CCC(=O)c1ccc(F)cc1 ZINC000000128838 92/76/98/342927698 WUYWHIAAQYQKPP-UHFFFAOYSA-N -1 196.177 AD 1.873 0 Anodyne ref ADAARM O=C([O-])CCC(=O)c1ccc(F)cc1 CN(C)C[C@H]1CCCCC1=O ZINC000000133259 92/77/85/342927785 QDHLEFBSGUGHCL-MRVPVSSYSA-N 0 155.241 AD 1.307 3 Anodyne high ADAAHN CN(C)C[C@H]1CCCCC1=O in-vitro CN(C)C[C@H]1CCCCC1=O ZINC000000133259 92/77/83/342927783 QDHLEFBSGUGHCL-MRVPVSSYSA-N 1 155.241 AD 1.307 0 Anodyne ref ADAARO C[NH+](C)C[C@H]1CCCCC1=O in-vitro CN(C)C[C@@H]1CCCCC1=O ZINC000000133297 92/76/33/342927633 QDHLEFBSGUGHCL-QMMMGPOBSA-N 0 155.241 AD 1.307 3 Anodyne high ADAAHN CN(C)C[C@@H]1CCCCC1=O in-vitro CN(C)C[C@@H]1CCCCC1=O ZINC000000133297 92/76/32/342927632 QDHLEFBSGUGHCL-QMMMGPOBSA-N 1 155.241 AD 1.307 0 Anodyne ref ADAARO C[NH+](C)C[C@@H]1CCCCC1=O in-vitro Cc1ccc(C)c(OCC(=O)O)c1 ZINC000000142182 92/82/53/342928253 RSJMMLSDGNQOEO-UHFFFAOYSA-N -1 180.203 AD 1.767 0 Anodyne ref ADAARM Cc1ccc(C)c(OCC(=O)[O-])c1 O=C(NCc1ccccc1)C1CC1 ZINC000000142285 32/97/58/169329758 WPETWIRCSJXPAN-UHFFFAOYSA-N 0 175.231 AD 1.713 0 Anodyne ref ADAARN O=C(NCc1ccccc1)C1CC1 NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000000142486 99/13/84/170991384 UHLRXRARAVQXRV-UHFFFAOYSA-N 0 178.166 AD 1.406 0 Anodyne ref ADAARN NC(=O)c1cc2cc(F)ccc2[nH]1 O=C(C1CC1)N1CCc2ccccc21 ZINC000000142700 31/62/02/169316202 GDLNXGWSSKHZBZ-UHFFFAOYSA-N 0 187.242 AD 1.986 0 Anodyne ref ADAARN O=C(C1CC1)N1CCc2ccccc21 CC(=O)Nc1ccccc1 ZINC000000142824 92/81/82/342928182 FZERHIULMFGESH-UHFFFAOYSA-N 0 135.166 AD 1.645 0 Anodyne ref ADAARN CC(=O)Nc1ccccc1 world endogenous CCC(=O)Nc1ccc(C#N)cc1 ZINC000000143199 92/82/96/342928296 VFDJCIHJJXJTPQ-UHFFFAOYSA-N 0 174.203 AD 1.907 0 Mild ref ADEARN CCC(=O)Nc1ccc(C#N)cc1 O=C(O)CCC(=O)NC1CCCCC1 ZINC000000143433 92/83/41/342928341 QPFZDZLAUAIBLL-UHFFFAOYSA-N -1 199.25 AD 1.3 0 Anodyne ref ADAARM O=C([O-])CCC(=O)NC1CCCCC1 COc1ccccc1OCC(=O)O ZINC000000143613 92/81/84/342928184 IHONYPFTXGQWAX-UHFFFAOYSA-N -1 182.175 AD 1.159 0 Anodyne ref ADAARM COc1ccccc1OCC(=O)[O-] COC(=O)c1ccccc1NC(C)=O ZINC000000144268 13/45/44/168134544 UYQKZKVNYKOXHG-UHFFFAOYSA-N 0 193.202 AD 1.432 0 Anodyne ref ADAARN COC(=O)c1ccccc1NC(C)=O in-man endogenous CCC(=O)Nc1cccc(O)c1 ZINC000000146666 92/81/60/342928160 YXSKGOCVSTWEJU-UHFFFAOYSA-N 0 165.192 AD 1.741 0 Anodyne ref ADAARN CCC(=O)Nc1cccc(O)c1 O=Cc1ccc(C(=O)O)cc1 ZINC000000151786 99/23/04/170992304 GOUHYARYYWKXHS-UHFFFAOYSA-N -1 150.133 AD 1.197 0 Anodyne ref ADAARM O=Cc1ccc(C(=O)[O-])cc1 in-vitro biogenic O=C(O)CCc1ccco1 ZINC000000152318 33/90/71/169339071 XLTJXJJMUFDQEZ-UHFFFAOYSA-N -1 140.138 AD 1.297 0 Anodyne ref ADAARM O=C([O-])CCc1ccco1 in-vitro COc1ccc(N)cc1OC ZINC000000152509 25/40/35/168254035 LGDHZCLREKIGKJ-UHFFFAOYSA-N 0 153.181 AD 1.286 0 Anodyne ref ADAARN COc1ccc(N)cc1OC CC(=O)Nc1cc(N)ccc1C ZINC000000152510 99/21/32/170992132 UAZGSMMESOKKQZ-UHFFFAOYSA-N 0 164.208 AD 1.536 0 Anodyne ref ADAARN CC(=O)Nc1cc(N)ccc1C N#CCc1ccc(N)cc1 ZINC000000152526 10/34/82/169103482 YCWRFIYBUQBHJI-UHFFFAOYSA-N 0 132.166 AD 1.335 0 Mild ref ADEARN N#CCc1ccc(N)cc1 O=Cc1cc(Cl)ccc1O ZINC000000152645 27/02/88/351270288 FUGKCSRLAQKUHG-UHFFFAOYSA-N -1 156.568 AD 1.858 1 Anodyne mid ADAAMM O=Cc1cc(Cl)ccc1[O-]