O=C(O)[C@@H](O)c1ccccc1 ZINC000000000036 34/57/67/169345767 IWYDHOAUDWTVEP-ZETCQYMHSA-N -1 152.149 AC 0.805 0 Anodyne ref ACAARM O=C([O-])[C@@H](O)c1ccccc1 in-man endogenous C[n+]1cccc(C(=O)O)c1 ZINC000000001082 92/38/04/342923804 WWNNZCOKKKDOPX-UHFFFAOYSA-O 0 138.146 AC 0.209 0 Anodyne ref ACAARN C[n+]1cccc(C(=O)[O-])c1 in-man endogenous O=c1nc(O)c2ccccc2o1 ZINC000000001098 99/08/39/170990839 OAYRYNVEFFWSHK-UHFFFAOYSA-N 0 163.132 AC 0.894 0 Anodyne ref ACAARN O=c1[nH]c(=O)c2ccccc2o1 world O=C(O)c1cc(O)ccc1O ZINC000000001507 35/63/61/169356361 WXTMDXOMEHJXQO-UHFFFAOYSA-N -1 154.121 AC 0.796 0 Anodyne ref ACAARM O=C([O-])c1cc(O)ccc1O in-man endogenous CC(C)NNC(=O)c1ccncc1 ZINC000000001579 12/67/70/560126770 NYMGNSNKLVNMIA-UHFFFAOYSA-N 0 179.223 AC 0.724 0 Reactive ref ACGARN CC(C)NNC(=O)c1ccncc1 world biogenic COC(=O)c1cccnc1 ZINC000000001706 13/33/80/168133380 YNBADRVTZLEFNH-UHFFFAOYSA-N 0 137.138 AC 0.868 0 Anodyne ref ACAARN COC(=O)c1cccnc1 in-man endogenous O=C(O)c1cccnc1 ZINC000000001795 92/38/09/342923809 PVNIIMVLHYAWGP-UHFFFAOYSA-N -1 123.111 AC 0.78 0 Anodyne ref ACAARM O=C([O-])c1cccnc1 fda endogenous O=C(O)c1ccc[n+]([O-])c1 ZINC000000001872 20/61/91/171206191 FJCFFCXMEXZEIM-UHFFFAOYSA-N -1 139.11 AC 0.018 0 Anodyne ref ACAARM O=C([O-])c1ccc[n+]([O-])c1 world N=C(O)c1cnccn1 ZINC000000002005 14/31/58/169143158 IPEHBUMCGVEMRF-UHFFFAOYSA-N 0 123.115 AC 0.36 0 Anodyne ref ACAARN NC(=O)c1cnccn1 fda metabolite CN(C)C(=O)Oc1ccc[n+](C)c1 ZINC000000002009 92/37/46/342923746 RVOLLAQWKVFTGE-UHFFFAOYSA-N 1 181.215 AC 0.571 0 Anodyne ref ACAARO CN(C)C(=O)Oc1ccc[n+](C)c1 fda NC(=O)c1ccccc1O ZINC000000002055 92/36/57/342923657 SKZKKFZAGNVIMN-UHFFFAOYSA-N -1 137.138 AC 0.491 3 Anodyne high ACAAHM NC(=O)c1ccccc1[O-] fda NC(=O)c1ccccc1O ZINC000000002055 92/36/56/342923656 SKZKKFZAGNVIMN-UHFFFAOYSA-N 0 137.138 AC 0.491 0 Anodyne ref ACAARN NC(=O)c1ccccc1O fda Nc1ccccc1N ZINC000000004316 29/83/29/169298329 GEYOCULIXLDCMW-UHFFFAOYSA-N 0 108.144 AC 0.851 0 Anodyne ref ACAARN Nc1ccccc1N in-vitro NC(=O)c1cccnc1 ZINC000000005878 92/36/67/342923667 DFPAKSUCGFBDDF-UHFFFAOYSA-N 0 122.127 AC 0.181 0 Anodyne ref ACAARN NC(=O)c1cccnc1 fda endogenous O=S1(=O)Nc2ccccc2N1 ZINC000000009186 92/40/88/342924088 AUAGRMVWKUSEBX-UHFFFAOYSA-N -1 170.193 AC 0.769 1 Clean mid ACCAMM O=S1(=O)[N-]c2ccccc2N1 O=S1(=O)Nc2ccccc2N1 ZINC000000009186 92/40/86/342924086 AUAGRMVWKUSEBX-UHFFFAOYSA-N 0 170.193 AC 0.769 0 Clean ref ACCARN O=S1(=O)Nc2ccccc2N1 O=Cc1ccc(O)c(O)c1 ZINC000000013245 26/78/36/351267836 IBGBGRVKPALMCQ-UHFFFAOYSA-N -1 138.122 AC 0.91 1 Clean mid ACCAMM O=Cc1ccc([O-])c(O)c1 in-man biogenic O=Cc1ccc(O)c(O)c1 ZINC000000013245 26/78/28/351267828 IBGBGRVKPALMCQ-UHFFFAOYSA-N 0 138.122 AC 0.91 0 Clean ref ACCARN O=Cc1ccc(O)c(O)c1 in-man biogenic O=C(O)c1ccc(O)c(O)c1 ZINC000000013246 35/83/59/169358359 YQUVCSBJEUQKSH-UHFFFAOYSA-N -1 154.121 AC 0.796 0 Clean ref ACCARM O=C([O-])c1ccc(O)c(O)c1 in-man endogenous CCOC(=O)Cc1csc(N)n1 ZINC000000035856 34/02/73/167340273 SHQNGLYXRFCPGZ-UHFFFAOYSA-N 0 186.236 AC 0.831 0 Anodyne ref ACAARN CCOC(=O)Cc1csc(N)n1 N=C(N)c1ccccc1 ZINC000000036634 14/13/19/169141319 PXXJHWLDUBFPOL-UHFFFAOYSA-N 1 120.155 AC 0.971 0 Anodyne ref ACAARO NC(=[NH2+])c1ccccc1 in-vivo Cc1ncc(CO)c(CO)c1O ZINC000000049154 96/61/56/168966156 LXNHXLLTXMVWPM-UHFFFAOYSA-N 0 169.18 AC 0.08 0 Anodyne ref ACAARN Cc1ncc(CO)c(CO)c1O fda endogenous Cc1n[nH]c(C)c1[N+](=O)[O-] ZINC000000049624 92/49/90/342924990 OFQCJVVJRNPSET-UHFFFAOYSA-N 0 141.13 AC 0.935 0 Bother ref ACBARN Cc1n[nH]c(C)c1[N+](=O)[O-] Cc1cc(C)c2nncn2n1 ZINC000000049829 92/49/84/342924984 ONNPSHRCILKBMB-UHFFFAOYSA-N 0 148.169 AC 0.741 0 Anodyne ref ACAARN Cc1cc(C)c2nncn2n1 O=C(O)CNc1ccccc1C(=O)O ZINC000000050907 21/50/15/171215015 PJUXPMVQAZLJEX-UHFFFAOYSA-N -2 195.174 AC 0.881 0 Anodyne ref ACAARL O=C([O-])CNc1ccccc1C(=O)[O-] in-vitro Nc1ccc2c(c1)C(=O)NC2=O ZINC000000052615 29/50/62/169295062 PXRKCOCTEMYUEG-UHFFFAOYSA-N -1 162.148 AC 0.152 3 Anodyne high ACAAHM Nc1ccc2c(c1)C(=O)[N-]C2=O Nc1ccc2c(c1)C(=O)NC2=O ZINC000000052615 29/50/61/169295061 PXRKCOCTEMYUEG-UHFFFAOYSA-N 0 162.148 AC 0.152 0 Anodyne ref ACAARN Nc1ccc2c(c1)C(=O)NC2=O CC(=O)N1CCC(C(=O)O)CC1 ZINC000000058130 25/81/19/166258119 WFCLWJHOKCQYOQ-UHFFFAOYSA-N -1 171.196 AC 0.329 0 Anodyne ref ACAARM CC(=O)N1CCC(C(=O)[O-])CC1 in-vitro On1nnc2ccccc21 ZINC000000058261 92/54/18/342925418 ASOKPJOREAFHNY-UHFFFAOYSA-N 0 135.126 AC 0.669 1 Anodyne mid ACAAMN On1nnc2ccccc21 in-vitro On1nnc2ccccc21 ZINC000000058261 92/54/16/342925416 ASOKPJOREAFHNY-UHFFFAOYSA-N -1 135.126 AC 0.669 0 Anodyne ref ACAARM [O-]n1nnc2ccccc21 in-vitro O=C1CC(=O)N2C=CC=CC2=N1 ZINC000000062265 92/53/06/342925306 QPMFOBIBWGLUKY-UHFFFAOYSA-N -1 162.148 AC 0.227 1 Anodyne mid ACAAMM O=c1cc([O-])nc2ccccn12 O=C1CC(=O)N2C=CC=CC2=N1 ZINC000000062265 92/53/05/342925305 QPMFOBIBWGLUKY-UHFFFAOYSA-N 0 162.148 AC 0.227 1 Anodyne mid ACAAMN O=C1CC(=O)N2C=CC=CC2=N1 O=C1CC(=O)N2C=CC=CC2=N1 ZINC000000062265 92/53/03/342925303 QPMFOBIBWGLUKY-UHFFFAOYSA-N 0 162.148 AC 0.227 0 Anodyne ref ACAARN O=c1cc(O)nc2ccccn12 CSc1nc(N)cc(N)n1 ZINC000000073626 31/52/29/168315229 AHAIUNAIAHSWPG-UHFFFAOYSA-N 0 156.214 AC 0.363 1 Anodyne mid ACAAMN CSc1nc(N)cc(N)n1 CSc1nc(N)cc(N)n1 ZINC000000073626 31/52/27/168315227 AHAIUNAIAHSWPG-UHFFFAOYSA-N 1 156.214 AC 0.363 0 Anodyne ref ACAARO CSc1nc(N)cc(N)[nH+]1 COC(=O)c1ccc(=O)oc1 ZINC000000074152 13/12/07/168131207 HHWWWZQYHPFCBY-UHFFFAOYSA-N 0 154.121 AC 0.426 0 Anodyne ref ACAARN COC(=O)c1ccc(=O)oc1 in-vitro COC(=O)c1ccc(C(=O)OC)nc1 ZINC000000076763 13/08/89/168130889 TUGSJNQAIMFEDY-UHFFFAOYSA-N 0 195.174 AC 0.655 0 Anodyne ref ACAARN COC(=O)c1ccc(C(=O)OC)nc1 NC(=O)c1ccsc1N ZINC000000078193 92/60/00/342926000 WHZIZZOTISTHCT-UHFFFAOYSA-N 0 142.183 AC 0.429 0 Clean ref ACCARN NC(=O)c1ccsc1N Cc1csc(N)c1C(N)=O ZINC000000080372 92/60/04/342926004 AXLIJQRGPVJGSO-UHFFFAOYSA-N 0 156.21 AC 0.738 0 Anodyne ref ACAARN Cc1csc(N)c1C(N)=O O=C(O)c1ccncn1 ZINC000000081626 35/93/80/169359380 YPOXGDJGKBXRFP-UHFFFAOYSA-N -1 124.099 AC 0.175 0 Anodyne ref ACAARM O=C([O-])c1ccncn1 in-vitro NC(=O)NOCc1ccccc1 ZINC000000084002 15/80/24/169158024 IXRIVZOKBPYSPK-UHFFFAOYSA-N 0 166.18 AC 0.786 0 Anodyne ref ACAARN NC(=O)NOCc1ccccc1 O=[N+]([O-])Nc1ccccn1 ZINC000000085310 92/64/90/342926490 VLZLEPNAKIFDQJ-UHFFFAOYSA-N 0 139.114 AC 0.685 0 Anodyne ref ACAARN O=[N+]([O-])Nc1ccccn1 Nc1cc([N+](=O)[O-])ccc1C(=O)O ZINC000000088431 28/86/33/169288633 UEALKTCRMBVTFN-UHFFFAOYSA-N -1 182.135 AC 0.875 0 Bother ref ACBARM Nc1cc([N+](=O)[O-])ccc1C(=O)[O-] in-vitro C#CC1(O)[C@H](C)CN(C)C[C@H]1C ZINC000000094119 01/56/52/166015652 MEUPVUHDKKWHNM-RKDXNWHRSA-N 1 167.252 AC 0.568 0 Mild ref ACEARO C#CC1(O)[C@H](C)C[NH+](C)C[C@H]1C C#CC1(O)[C@@H](C)CN(C)C[C@@H]1C ZINC000000094120 01/42/19/166014219 MEUPVUHDKKWHNM-IUCAKERBSA-N 1 167.252 AC 0.568 0 Mild ref ACEARO C#CC1(O)[C@@H](C)C[NH+](C)C[C@@H]1C C#CC1(O)[C@@H](C)CN(C)C[C@H]1C ZINC000000094123 01/33/99/166013399 MEUPVUHDKKWHNM-ULKQDVFKSA-N 1 167.252 AC 0.568 1 Mild mid ACEAMO C#CC1(O)[C@@H](C)C[N@@H+](C)C[C@H]1C C#CC1(O)[C@@H](C)CN(C)C[C@H]1C ZINC000000094123 01/33/94/166013394 MEUPVUHDKKWHNM-ULKQDVFKSA-N 1 167.252 AC 0.568 0 Mild ref ACEARO C#CC1(O)[C@@H](C)C[N@H+](C)C[C@H]1C Cc1sc2[nH]c(=O)[nH]c(=O)c2c1C ZINC000000098604 01/52/52/169015252 DBDWJBNPOZKDOJ-UHFFFAOYSA-N 0 196.231 AC 0.895 0 Anodyne ref ACAARN Cc1sc2[nH]c(=O)[nH]c(=O)c2c1C OCc1ncccc1O ZINC000000102611 44/09/39/169440939 ZJRBRKUGRKKZOO-UHFFFAOYSA-N 0 125.127 AC 0.28 0 Anodyne ref ACAARN OCc1ncccc1O O=C1NC(=O)c2cc([N+](=O)[O-])ccc21 ZINC000000105138 38/51/19/169385119 ANYWGXDASKQYAD-UHFFFAOYSA-N -1 192.13 AC 0.478 1 Bother mid ACBAMM O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21 O=C1NC(=O)c2cc([N+](=O)[O-])ccc21 ZINC000000105138 38/51/18/169385118 ANYWGXDASKQYAD-UHFFFAOYSA-N 0 192.13 AC 0.478 0 Bother ref ACBARN O=C1NC(=O)c2cc([N+](=O)[O-])ccc21 COC(=O)c1sc(N)nc1C ZINC000000107756 13/93/56/168139356 TYUGYIMCRDPMPJ-UHFFFAOYSA-N 0 172.209 AC 0.82 0 Anodyne ref ACAARN COC(=O)c1sc(N)nc1C COc1ccc([N+](=O)[O-])cn1 ZINC000000111369 26/04/46/168260446 WUPLOZFIOAEYMG-UHFFFAOYSA-N 0 154.125 AC 0.998 0 Bother ref ACBARN COc1ccc([N+](=O)[O-])cn1 Clc1ccc(N2CCOCC2)nn1 ZINC000000115178 17/84/51/132178451 QDXCFLKGKSWHMI-UHFFFAOYSA-N 0 199.641 AC 0.967 0 Anodyne ref ACAARN Clc1ccc(N2CCOCC2)nn1 CCOC(=O)Cc1cnc(N)s1 ZINC000000116686 33/95/16/167339516 JAZQWKNSZPGYPK-UHFFFAOYSA-N 0 186.236 AC 0.831 0 Anodyne ref ACAARN CCOC(=O)Cc1cnc(N)s1 Nc1ccc2c(c1)COC2=O ZINC000000122281 29/47/04/169294704 ISMUWQMUWFPFBZ-UHFFFAOYSA-N 0 149.149 AC 0.939 0 Anodyne ref ACAARN Nc1ccc2c(c1)COC2=O O=C(O)c1cc(=O)cc(C(=O)O)o1 ZINC000000125011 35/57/53/169355753 PBAYDYUZOSNJGU-UHFFFAOYSA-N -2 184.103 AC 0.036 0 Anodyne ref ACAARL O=C([O-])c1cc(=O)cc(C(=O)[O-])o1 in-vitro metabolite Cc1nc2ccccc2c(=O)n1N ZINC000000126191 92/74/39/342927439 IQOUPYQSZBDNAW-UHFFFAOYSA-N 0 175.191 AC 0.419 0 Anodyne ref ACAARN Cc1nc2ccccc2c(=O)n1N CC1(C)SC[C@H](C(=O)O)N1C=O ZINC000000130011 92/77/30/342927730 LPVHVQFTYXQKAP-RXMQYKEDSA-N -1 189.236 AC 0.381 0 Anodyne ref ACAARM CC1(C)SC[C@H](C(=O)[O-])N1C=O CC1(C)SC[C@@H](C(=O)O)N1C=O ZINC000000130012 92/76/96/342927696 LPVHVQFTYXQKAP-YFKPBYRVSA-N -1 189.236 AC 0.381 0 Anodyne ref ACAARM CC1(C)SC[C@@H](C(=O)[O-])N1C=O Nc1cc(N)cc(N)c1 ZINC000000133679 28/73/23/169287323 RPHKINMPYFJSCF-UHFFFAOYSA-N 0 123.159 AC 0.433 0 Anodyne ref ACAARN Nc1cc(N)cc(N)c1 in-vitro Cc1ccnc(N)c1 ZINC000000149580 92/81/67/342928167 ORLGLBZRQYOWNA-UHFFFAOYSA-N 0 108.144 AC 0.972 1 Anodyne mid ACAAMN Cc1ccnc(N)c1 in-vivo Cc1ccnc(N)c1 ZINC000000149580 92/81/66/342928166 ORLGLBZRQYOWNA-UHFFFAOYSA-N 1 108.144 AC 0.972 0 Anodyne ref ACAARO Cc1cc[nH+]c(N)c1 in-vivo O=c1[nH]c(=O)c2ccccc2[nH]1 ZINC000000150158 21/49/64/171214964 SDQJTWBNWQABLE-UHFFFAOYSA-N 0 162.148 AC 0.216 0 Anodyne ref ACAARN O=c1[nH]c(=O)c2ccccc2[nH]1 in-vivo CC(C)(C)N1C[C@@H](C(=O)O)CC1=O ZINC000000151460 36/02/57/166360257 VDUOOJKMVVKJKA-LURJTMIESA-N -1 185.223 AC 0.718 0 Anodyne ref ACAARM CC(C)(C)N1C[C@@H](C(=O)[O-])CC1=O CC(C)(C)N1C[C@H](C(=O)O)CC1=O ZINC000000151461 36/12/41/166361241 VDUOOJKMVVKJKA-ZCFIWIBFSA-N -1 185.223 AC 0.718 0 Anodyne ref ACAARM CC(C)(C)N1C[C@H](C(=O)[O-])CC1=O COc1cc(N)ncn1 ZINC000000152324 23/69/91/168236991 VELRBZDRGTVGGT-UHFFFAOYSA-N 0 125.131 AC 0.067 0 Anodyne ref ACAARN COc1cc(N)ncn1 [O-][n+]1cccc(O)c1 ZINC000000152770 92/86/37/342928637 YMEZKRMAPQIBQH-UHFFFAOYSA-N 0 111.1 AC 0.026 2 Anodyne low ACAALN [O-][n+]1cccc(O)c1 [O-][n+]1cccc(O)c1 ZINC000000152770 92/86/34/342928634 YMEZKRMAPQIBQH-UHFFFAOYSA-N -1 111.1 AC 0.026 0 Anodyne ref ACAARM [O-]c1ccc[n+]([O-])c1 Cc1ccc(O)c(CO)n1 ZINC000000152878 92/85/56/342928556 PAGTXDLKXRBHFL-UHFFFAOYSA-N 0 139.154 AC 0.588 0 Anodyne ref ACAARN Cc1ccc(O)c(CO)n1 in-vitro NC(=O)c1cccnc1Cl ZINC000000152936 92/85/79/342928579 ZQZAHPFFZWEUCL-UHFFFAOYSA-N 0 156.572 AC 0.834 0 Anodyne ref ACAARN NC(=O)c1cccnc1Cl Cc1ccc(N)nn1 ZINC000000153000 92/86/03/342928603 KAZMCIGKULUUMR-UHFFFAOYSA-N 0 109.132 AC 0.367 0 Anodyne ref ACAARN Cc1ccc(N)nn1 Nc1ccc(CC(=O)O)cc1 ZINC000000153120 29/15/38/169291538 CSEWAUGPAQPMDC-UHFFFAOYSA-N -1 151.165 AC 0.896 0 Clean ref ACCARM Nc1ccc(CC(=O)[O-])cc1 in-vitro NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000000153288 92/85/38/342928538 KWAYEPXDGHYGRW-UHFFFAOYSA-N 0 166.136 AC 0.694 0 Bother ref ACBARN NC(=O)c1cccc([N+](=O)[O-])c1 CS(=O)(=O)c1ccccc1N ZINC000000153752 29/59/64/168295964 AUSRSVRJOXYXMI-UHFFFAOYSA-N 0 171.221 AC 0.672 0 Anodyne ref ACAARN CS(=O)(=O)c1ccccc1N CS(=O)(=O)c1ccc(O)cc1 ZINC000000153757 29/57/71/168295771 KECCFSZFXLAGJS-UHFFFAOYSA-N -1 172.205 AC 0.796 1 Anodyne mid ACAAMM CS(=O)(=O)c1ccc([O-])cc1 CS(=O)(=O)c1ccc(O)cc1 ZINC000000153757 29/57/68/168295768 KECCFSZFXLAGJS-UHFFFAOYSA-N 0 172.205 AC 0.796 0 Anodyne ref ACAARN CS(=O)(=O)c1ccc(O)cc1 CS(=O)(=O)c1cccc(N)c1 ZINC000000153766 29/59/08/168295908 MBNPJRQKQLLRIS-UHFFFAOYSA-N 0 171.221 AC 0.672 0 Anodyne ref ACAARN CS(=O)(=O)c1cccc(N)c1 Cc1cc(N)nc(C)n1 ZINC000000154449 92/85/73/342928573 BJJDXAFKCKSLTE-UHFFFAOYSA-N 1 123.159 AC 0.676 1 Anodyne mid ACAAMO Cc1cc(N)nc(C)[nH+]1 in-vitro Cc1cc(N)nc(C)n1 ZINC000000154449 92/85/72/342928572 BJJDXAFKCKSLTE-UHFFFAOYSA-N 0 123.159 AC 0.676 0 Anodyne ref ACAARN Cc1cc(N)nc(C)n1 in-vitro O=Cc1ccc(O)cc1O ZINC000000154704 27/16/95/351271695 IUNJCFABHJZSKB-UHFFFAOYSA-N -1 138.122 AC 0.91 1 Anodyne mid ACAAMM O=Cc1ccc([O-])cc1O in-vitro O=Cc1ccc(O)cc1O ZINC000000154704 27/16/93/351271693 IUNJCFABHJZSKB-UHFFFAOYSA-N 0 138.122 AC 0.91 0 Anodyne ref ACAARN O=Cc1ccc(O)cc1O in-vitro Cc1ccc(S(=O)(=O)NN)cc1 ZINC000000154720 83/34/77/168833477 ICGLPKIVTVWCFT-UHFFFAOYSA-N 0 186.236 AC 0.147 0 Anodyne ref ACAARN Cc1ccc(S(=O)(=O)NN)cc1 Nc1cccc(CC(=O)O)c1 ZINC000000154768 29/63/89/169296389 XUSKZLBLGHBCLD-UHFFFAOYSA-N -1 151.165 AC 0.896 0 Anodyne ref ACAARM Nc1cccc(CC(=O)[O-])c1 in-vitro NS(=O)(=O)c1ccccc1F ZINC000000155614 24/21/43/169242143 WFLBWYLZCQOPCA-UHFFFAOYSA-N 0 175.184 AC 0.473 0 Anodyne ref ACAARN NS(=O)(=O)c1ccccc1F in-vitro COC(=O)c1cc(O)cc(O)c1 ZINC000000156974 12/81/02/168128102 RNVFYQUEEMZKLR-UHFFFAOYSA-N 0 168.148 AC 0.884 0 Anodyne ref ACAARN COC(=O)c1cc(O)cc(O)c1 in-vitro biogenic O=C(O)COc1ccccc1C(=O)O ZINC000000157008 34/17/68/169341768 JLLXSRLEXBECPY-UHFFFAOYSA-N -2 196.158 AC 0.848 0 Anodyne ref ACAARL O=C([O-])COc1ccccc1C(=O)[O-] NC(=O)c1ccc(O)cc1 ZINC000000157088 20/66/17/171206617 QXSAKPUBHTZHKW-UHFFFAOYSA-N -1 137.138 AC 0.491 3 Anodyne high ACAAHM NC(=O)c1ccc([O-])cc1 in-vitro NC(=O)c1ccc(O)cc1 ZINC000000157088 20/66/14/171206614 QXSAKPUBHTZHKW-UHFFFAOYSA-N 0 137.138 AC 0.491 0 Anodyne ref ACAARN NC(=O)c1ccc(O)cc1 in-vitro O=C(O)c1ncccc1O ZINC000000157108 92/93/28/342929328 BRARRAHGNDUELT-UHFFFAOYSA-N 0 139.11 AC 0.485 2 Anodyne low ACAALN O=C([O-])c1[nH+]cccc1O in-man endogenous O=C(O)c1ncccc1O ZINC000000157108 92/93/26/342929326 BRARRAHGNDUELT-UHFFFAOYSA-N -1 139.11 AC 0.485 1 Anodyne mid ACAAMM O=C([O-])c1[nH+]cccc1[O-] in-man endogenous O=C(O)c1ncccc1O ZINC000000157108 92/93/25/342929325 BRARRAHGNDUELT-UHFFFAOYSA-N -1 139.11 AC 0.485 0 Anodyne ref ACAARM O=C([O-])c1ncccc1O in-man endogenous Nc1cc(C(=O)O)ccc1O ZINC000000157172 28/56/64/169285664 MRBKRZAPGUCWOS-UHFFFAOYSA-N -1 153.137 AC 0.673 0 Anodyne ref ACAARM Nc1cc(C(=O)[O-])ccc1O in-vitro NN1C(=O)c2ccccc2C1=O ZINC000000157180 23/40/58/169234058 KSILMCDYDAKOJD-UHFFFAOYSA-N 0 162.148 AC 0.156 0 Anodyne ref ACAARN NN1C(=O)c2ccccc2C1=O COC(=O)c1cnccn1 ZINC000000157407 13/52/97/168135297 TWIIRMSFZNYMQE-UHFFFAOYSA-N 0 138.126 AC 0.263 0 Anodyne ref ACAARN COC(=O)c1cnccn1 Oc1ccccc1N1CCNCC1 ZINC000000157416 17/82/02/132178202 UORNTHBBLYBAJJ-UHFFFAOYSA-N 0 178.235 AC 0.802 3 Anodyne high ACAAHN Oc1ccccc1N1CCNCC1 in-vivo Oc1ccccc1N1CCNCC1 ZINC000000157416 17/81/98/132178198 UORNTHBBLYBAJJ-UHFFFAOYSA-N 1 178.235 AC 0.802 0 Anodyne ref ACAARO Oc1ccccc1N1CC[NH2+]CC1 in-vivo OCc1ccc2c(c1)OCO2 ZINC000000157455 43/90/62/169439062 BHUIUXNAPJIDOG-UHFFFAOYSA-N 0 152.149 AC 0.908 0 Anodyne ref ACAARN OCc1ccc2c(c1)OCO2 in-vitro biogenic O=C1NC(=O)c2ccccc21 ZINC000000157623 38/48/92/169384892 XKJCHHZQLQNZHY-UHFFFAOYSA-N -1 147.133 AC 0.57 3 Anodyne high ACAAHM O=C1[N-]C(=O)c2ccccc21 in-vitro O=C1NC(=O)c2ccccc21 ZINC000000157623 38/48/91/169384891 XKJCHHZQLQNZHY-UHFFFAOYSA-N 0 147.133 AC 0.57 0 Anodyne ref ACAARN O=C1NC(=O)c2ccccc21 in-vitro