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[C@@H](C[N+](C)(C)C)OC(N)=O ZINC000000000083 35/23/97/168352397 NZUPCNDJBJXXRF-LURJTMIESA-O 1 161.225 AC 0.176 0 Bother ref ACBARO C[C@@H](C[N+](C)(C)C)OC(N)=O fda CNC[C@@H](O)c1ccc(O)cc1 ZINC000000000733 00/64/68/168006468 YRCWQPVGYLYSOX-SECBINFHSA-N 1 167.208 AC 0.645 0 Anodyne ref ACAARO C[NH2+]C[C@@H](O)c1ccc(O)cc1 world endogenous Nc1ccc(C(=O)O)cc1 ZINC000000000920 29/11/15/169291115 ALYNCZNDIQEVRV-UHFFFAOYSA-N -1 137.138 AC 0.967 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1 in-man endogenous Nc1ccc(C(=O)O)c(O)c1 ZINC000000000922 29/13/02/169291302 WUBBRNOQWQTFEX-UHFFFAOYSA-N -1 153.137 AC 0.673 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])c(O)c1 fda O=C(O)c1cc(O)c(O)c(O)c1 ZINC000000001504 35/68/86/169356886 LNTHITQWFMADLM-UHFFFAOYSA-N -1 170.12 AC 0.502 0 Clean ref ACCARM O=C([O-])c1cc(O)c(O)c(O)c1 world metabolite 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 OCc1cccnc1 ZINC000000001799 43/95/26/169439526 MVQVNTPHUGQQHK-UHFFFAOYSA-N 0 109.128 AC 0.574 0 Anodyne ref ACAARN OCc1cccnc1 investigational biogenic NCc1cccnc1 ZINC000000001944 22/63/45/169226345 HDOUGSFASVGDCS-UHFFFAOYSA-N 0 108.144 AC 0.54 3 Anodyne high ACAAHN NCc1cccnc1 world NCc1cccnc1 ZINC000000001944 22/63/43/169226343 HDOUGSFASVGDCS-UHFFFAOYSA-N 1 108.144 AC 0.54 0 Anodyne ref ACAARO [NH3+]Cc1cccnc1 world O=Cc1cc(O)c(O)c([N+](=O)[O-])c1 ZINC000000002779 26/81/77/351268177 BBFJODMCHICIAA-UHFFFAOYSA-N -1 183.119 AC 0.818 0 Clean ref ACCARM O=Cc1cc(O)c([O-])c([N+](=O)[O-])c1 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=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 COC(=O)c1cc(O)c(O)c(O)c1 ZINC000000021789 12/88/36/168128836 FBSFWRHWHYMIOG-UHFFFAOYSA-N -1 184.147 AC 0.59 3 Clean high ACCAHM COC(=O)c1cc(O)c([O-])c(O)c1 in-vitro biogenic COC(=O)c1cc(O)c(O)c(O)c1 ZINC000000021789 12/88/33/168128833 FBSFWRHWHYMIOG-UHFFFAOYSA-N 0 184.147 AC 0.59 0 Clean ref ACCARN COC(=O)c1cc(O)c(O)c(O)c1 in-vitro biogenic NCCc1ccc(O)c(O)c1 ZINC000000033882 19/81/66/169198166 VYFYYTLLBUKUHU-UHFFFAOYSA-N 1 153.181 AC 0.599 0 Clean ref ACCARO [NH3+]CCc1ccc(O)c(O)c1 fda endogenous O=C(O)c1cncc(C(=O)O)c1 ZINC000000035806 36/01/69/169360169 MPFLRYZEEAQMLQ-UHFFFAOYSA-N -2 167.12 AC 0.478 0 Anodyne ref ACAARL O=C([O-])c1cncc(C(=O)[O-])c1 in-vitro 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 CNC[C@H](O)c1ccc(O)c(O)c1 ZINC000000039089 01/32/76/168013276 UCTWMZQNUQWSLP-VIFPVBQESA-N 1 183.207 AC 0.351 0 Clean ref ACCARO C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 fda endogenous OC[C@H]1COc2ccccc2O1 ZINC000000039860 99/04/72/170990472 GWQOQQVKVOOHTI-ZETCQYMHSA-N 0 166.176 AC 0.819 0 Anodyne ref ACAARN OC[C@H]1COc2ccccc2O1 O=C(O)c1ccccn1 ZINC000000039905 92/46/40/342924640 SIOXPEMLGUPBBT-UHFFFAOYSA-N -1 123.111 AC 0.78 0 Anodyne ref ACAARM O=C([O-])c1ccccn1 in-man endogenous c1cc[n+]2c(c1)-c1cccc[n+]1CC2 ZINC000000043472 26/84/05/351268405 SYJFEGQWDCRVNX-UHFFFAOYSA-N 2 184.242 AC 0.942 0 Anodyne ref ACAARP c1cc[n+]2c(c1)-c1cccc[n+]1CC2 in-vitro 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 O=c1cccc2n1C[C@H]1CNC[C@@H]2C1 ZINC000000049583 26/84/91/351268491 ANJTVLIZGCUXLD-BDAKNGLRSA-N 1 190.246 AC 0.555 0 Anodyne ref ACAARO O=c1cccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 world biogenic O=C(O)[C@@H]1COc2ccccc2O1 ZINC000000054811 34/88/91/169348891 HMBHAQMOBKLWRX-QMMMGPOBSA-N -1 180.159 AC 0.911 0 Anodyne ref ACAARM O=C([O-])[C@@H]1COc2ccccc2O1 in-vitro O=C(O)[C@H]1COc2ccccc2O1 ZINC000000054812 35/36/40/169353640 HMBHAQMOBKLWRX-MRVPVSSYSA-N -1 180.159 AC 0.911 0 Anodyne ref ACAARM O=C([O-])[C@H]1COc2ccccc2O1 in-vitro CCOC(=O)[C@H]1CCCNC1 ZINC000000057098 36/13/30/167361330 XIWBSOUNZWSFKU-ZETCQYMHSA-N 1 157.213 AC 0.549 0 Anodyne ref ACAARO CCOC(=O)[C@H]1CCC[NH2+]C1 CCOC(=O)[C@@H]1CCCNC1 ZINC000000057099 35/23/85/167352385 XIWBSOUNZWSFKU-SSDOTTSWSA-N 1 157.213 AC 0.549 0 Anodyne ref ACAARO CCOC(=O)[C@@H]1CCC[NH2+]C1 in-vitro NC[C@H](O)c1ccc(O)c(O)c1 ZINC000000057624 21/42/26/169214226 SFLSHLFXELFNJZ-QMMMGPOBSA-N 1 169.18 AC 0.09 0 Clean ref ACCARO [NH3+]C[C@H](O)c1ccc(O)c(O)c1 fda endogenous 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=C1C=CC(=O)N1c1ccc(O)cc1 ZINC000000059646 36/63/62/169366362 BLLFPKZTBLMEFG-UHFFFAOYSA-N -1 189.17 AC 0.822 3 Anodyne high ACAAHM O=C1C=CC(=O)N1c1ccc([O-])cc1 O=C1C=CC(=O)N1c1ccc(O)cc1 ZINC000000059646 36/63/61/169366361 BLLFPKZTBLMEFG-UHFFFAOYSA-N 0 189.17 AC 0.822 0 Anodyne ref ACAARN O=C1C=CC(=O)N1c1ccc(O)cc1 COC(=O)c1ccc(O)cc1O ZINC000000080786 13/23/28/168132328 IIFCLXHRIYTHPV-UHFFFAOYSA-N -1 168.148 AC 0.884 3 Anodyne high ACAAHM COC(=O)c1ccc([O-])cc1O in-vitro biogenic COC(=O)c1ccc(O)cc1O ZINC000000080786 13/23/25/168132325 IIFCLXHRIYTHPV-UHFFFAOYSA-N 0 168.148 AC 0.884 0 Anodyne ref ACAARN COC(=O)c1ccc(O)cc1O in-vitro biogenic 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 COc1ccc(NN)cc1 ZINC000000088604 92/65/39/342926539 PVRSIFAEUCUJPK-UHFFFAOYSA-N 0 138.17 AC 0.981 0 Anodyne ref ACAARN COc1ccc(NN)cc1 O=C(O)c1cccc(C(=O)O)n1 ZINC000000105246 20/67/42/171206742 WJJMNDUMQPNECX-UHFFFAOYSA-N -1 167.12 AC 0.478 2 Anodyne low ACAALM O=C([O-])c1cccc(C(=O)[O-])[nH+]1 world endogenous O=C(O)c1cccc(C(=O)O)n1 ZINC000000105246 20/67/38/171206738 WJJMNDUMQPNECX-UHFFFAOYSA-N -2 167.12 AC 0.478 0 Anodyne ref ACAARL O=C([O-])c1cccc(C(=O)[O-])n1 world endogenous O=C(O)[C@H]1Cc2ccccc2CN1 ZINC000000105273 35/43/71/169354371 BWKMGYQJPOAASG-SECBINFHSA-N 0 177.203 AC 0.786 0 Anodyne ref ACAARN O=C([O-])[C@H]1Cc2ccccc2C[NH2+]1 in-vitro biogenic O=C(O)c1ccncc1C(=O)O ZINC000000105344 35/94/56/169359456 MUYSADWCWFFZKR-UHFFFAOYSA-N -2 167.12 AC 0.478 0 Anodyne ref ACAARL O=C([O-])c1ccncc1C(=O)[O-] in-vitro Cc1ncc([N+](=O)[O-])n1CCO ZINC000000113442 96/78/54/168967854 VAOCPAMSLUNLGC-UHFFFAOYSA-N 0 171.156 AC 0.092 0 Bother ref ACBARN Cc1ncc([N+](=O)[O-])n1CCO fda NNC(=O)c1ccccc1 ZINC000000115752 17/72/89/560177289 WARCRYXKINZHGQ-UHFFFAOYSA-N 0 136.154 AC 0.29 0 Reactive ref ACGARN NNC(=O)c1ccccc1 in-vitro COc1cc(CCN)ccc1O ZINC000000119675 23/42/70/168234270 DIVQKHQLANKJQO-UHFFFAOYSA-N 1 167.208 AC 0.902 0 Anodyne ref ACAARO COc1cc(CC[NH3+])ccc1O in-man endogenous Cn1cccc1C=O ZINC000000130187 04/97/89/169049789 OUKQTRFCDKSEPL-UHFFFAOYSA-N 0 109.128 AC 0.838 0 Anodyne ref ACAARN Cn1cccc1C=O in-man endogenous O=C(O)c1ccc(CO)cc1 ZINC000000135484 35/75/70/169357570 WWYFPDXEIFBNKE-UHFFFAOYSA-N -1 152.149 AC 0.877 0 Anodyne ref ACAARM O=C([O-])c1ccc(CO)cc1 in-vitro Nc1ccc(C(=O)O)cc1N ZINC000000136437 29/17/01/169291701 HEMGYNNCNNODNX-UHFFFAOYSA-N -1 152.153 AC 0.549 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1N O=C(O)Cc1cccnc1 ZINC000000152270 34/43/04/169344304 WGNUNYPERJMVRM-UHFFFAOYSA-N -1 137.138 AC 0.709 0 Anodyne ref ACAARM O=C([O-])Cc1cccnc1 in-man endogenous CC(C)(C)OC(=O)N1CCNCC1 ZINC000000152447 36/87/16/166368716 CWXPZXBSDSIRCS-UHFFFAOYSA-N 0 186.255 AC 0.827 1 Anodyne mid ACAAMN CC(C)(C)OC(=O)N1CCNCC1 in-vitro CC(C)(C)OC(=O)N1CCNCC1 ZINC000000152447 36/87/12/166368712 CWXPZXBSDSIRCS-UHFFFAOYSA-N 1 186.255 AC 0.827 0 Anodyne ref ACAARO CC(C)(C)OC(=O)N1CC[NH2+]CC1 in-vitro NC(=O)c1ccccc1 ZINC000000152996 99/20/27/170992027 KXDAEFPNCMNJSK-UHFFFAOYSA-N 0 121.139 AC 0.786 0 Anodyne ref ACAARN NC(=O)c1ccccc1 in-man endogenous Cc1ccc(C(N)=O)c(N)c1 ZINC000000153352 92/85/33/342928533 RUHKZVAPXHIWJH-UHFFFAOYSA-N 0 150.181 AC 0.676 0 Anodyne ref ACAARN Cc1ccc(C(N)=O)c(N)c1 CS(=O)(=O)c1ccc(N)cc1 ZINC000000153753 29/46/07/168294607 XJEVFFNOMKXBLU-UHFFFAOYSA-N 0 171.221 AC 0.672 0 Anodyne ref ACAARN CS(=O)(=O)c1ccc(N)cc1 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 COc1cccc(N)c1C(=O)O ZINC000000153928 26/90/81/168269081 DYZDIWNRWSNVPT-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1cccc(N)c1C(=O)[O-] NCc1ccc(O)cc1 ZINC000000153933 22/31/37/169223137 RQJDUEKERVZLLU-UHFFFAOYSA-N 1 123.155 AC 0.851 0 Anodyne ref ACAARO [NH3+]Cc1ccc(O)cc1 in-man endogenous COC(=O)c1cccc(CN)c1 ZINC000000153955 13/49/74/168134974 OWBKDJSKHXGOJY-UHFFFAOYSA-N 1 165.192 AC 0.932 0 Anodyne ref ACAARO COC(=O)c1cccc(C[NH3+])c1 N=C(N)c1ccc(O)cc1 ZINC000000154053 14/19/14/169141914 YYXYBWIDIWTCGS-UHFFFAOYSA-N 0 136.154 AC 0.676 1 Anodyne mid ACAAMN NC(=[NH2+])c1ccc([O-])cc1 in-vitro N=C(N)c1ccc(O)cc1 ZINC000000154053 14/19/11/169141911 YYXYBWIDIWTCGS-UHFFFAOYSA-N 1 136.154 AC 0.676 0 Anodyne ref ACAARO NC(=[NH2+])c1ccc(O)cc1 in-vitro O=Cc1cncnc1 ZINC000000154066 27/17/51/351271751 FREJAOSUHFGDBW-UHFFFAOYSA-N 0 108.1 AC 0.289 0 Anodyne ref ACAARN O=Cc1cncnc1 in-vitro O=C(O)c1ccnnc1 ZINC000000154089 35/99/74/169359974 JUSIWJONLKBPDU-UHFFFAOYSA-N -1 124.099 AC 0.175 0 Anodyne ref ACAARM O=C([O-])c1ccnnc1 in-vitro CN(C)P(N(C)C)N(C)C ZINC000000154689 92/89/41/342928941 XVDBWWRIXBMVJV-UHFFFAOYSA-N 0 163.205 AC 0.898 3 Anodyne high ACAAHN CN(C)P(N(C)C)N(C)C in-vitro CN(C)P(N(C)C)N(C)C ZINC000000154689 92/89/40/342928940 XVDBWWRIXBMVJV-UHFFFAOYSA-N 1 163.205 AC 0.898 0 Anodyne ref ACAARO CN(C)[PH+](N(C)C)N(C)C 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 [O-][n+]1onc2ccccc21 ZINC000000154724 92/89/22/342928922 OKEAMBAZBICIFP-UHFFFAOYSA-N 0 136.11 AC 0.461 0 Anodyne ref ACAARN [O-][n+]1onc2ccccc21 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 N[C@H]1c2ccccc2C[C@H]1O ZINC000000154811 28/10/10/169281010 LOPKSXMQWBYUOI-BDAKNGLRSA-N 0 149.193 AC 0.603 3 Anodyne high ACAAHN N[C@H]1c2ccccc2C[C@H]1O in-vitro N[C@H]1c2ccccc2C[C@H]1O ZINC000000154811 28/10/08/169281008 LOPKSXMQWBYUOI-BDAKNGLRSA-N 1 149.193 AC 0.603 0 Anodyne ref ACAARO [NH3+][C@H]1c2ccccc2C[C@H]1O in-vitro CCOC(=O)N1CCC(=O)CC1 ZINC000000155166 33/99/25/167339925 LUBGFMZTGFXIIN-UHFFFAOYSA-N 0 171.196 AC 0.808 0 Anodyne ref ACAARN CCOC(=O)N1CCC(=O)CC1 in-vitro COC1=C(OC)C(=O)C(C)=CC1=O ZINC000000155259 14/48/70/168144870 UIXPTCZPFCVOQF-UHFFFAOYSA-N 0 182.175 AC 0.589 0 Mild ref ACEARN COC1=C(OC)C(=O)C(C)=CC1=O in-vitro metabolite C1CC(C2CCNCC2)CCN1 ZINC000000155347 08/43/12/166084312 PRNRUOJLUPUJDN-UHFFFAOYSA-N 2 168.284 AC 0.986 0 Anodyne ref ACAARP C1CC(C2CC[NH2+]CC2)CC[NH2+]1 OCc1cccc(CO)n1 ZINC000000155372 27/16/53/351271653 WWFMINHWJYHXHF-UHFFFAOYSA-N 0 139.154 AC 0.066 0 Anodyne ref ACAARN OCc1cccc(CO)n1 CC1(C)OC[C@@H](CO)O1 ZINC000000155397 69/61/74/166696174 RNVYQYLELCKWAN-RXMQYKEDSA-N 0 132.159 AC 0.13 0 Anodyne ref ACAARN CC1(C)OC[C@@H](CO)O1 in-vitro CC1(C)OC[C@H](CO)O1 ZINC000000155398 69/64/26/166696426 RNVYQYLELCKWAN-YFKPBYRVSA-N 0 132.159 AC 0.13 0 Anodyne ref ACAARN CC1(C)OC[C@H](CO)O1 in-vitro O=C(n1ccnc1)n1ccnc1 ZINC000000155422 36/55/48/169365548 PFKFTWBEEFSNDU-UHFFFAOYSA-N 0 162.152 AC 0.596 0 Anodyne ref ACAARN O=C(n1ccnc1)n1ccnc1 in-vitro N=C(N)Nc1ccc(C(=O)O)cc1 ZINC000000155851 14/02/39/169140239 SXTSBZBQQRIYCU-UHFFFAOYSA-N 0 179.179 AC 0.69 0 Anodyne ref ACAARN NC(=[NH2+])Nc1ccc(C(=O)[O-])cc1 in-vivo S=C(n1ccnc1)n1ccnc1 ZINC000000156304 27/17/70/351271770 RAFNCPHFRHZCPS-UHFFFAOYSA-N 0 178.22 AC 0.761 0 Anodyne ref ACAARN S=C(n1ccnc1)n1ccnc1 in-vitro N=C(N)c1ccc(N)cc1 ZINC000000156390 14/16/66/169141666 WPANETAWYGDRLL-UHFFFAOYSA-N 1 135.17 AC 0.553 0 Anodyne ref ACAARO NC(=[NH2+])c1ccc(N)cc1 in-vitro O=C(O)Cc1ccccn1 ZINC000000156530 34/40/23/169344023 BPSNETAIJADFTO-UHFFFAOYSA-N -1 137.138 AC 0.709 0 Anodyne ref ACAARM O=C([O-])Cc1ccccn1 world COC(=O)Cc1cccn1C ZINC000000156541 09/95/43/168099543 CGYVDYLHQYNGFC-UHFFFAOYSA-N 0 153.181 AC 0.741 0 Anodyne ref ACAARN COC(=O)Cc1cccn1C Nc1ccc(C(=O)O)cc1O ZINC000000156556 29/12/74/169291274 NFPYJDZQOKCYIE-UHFFFAOYSA-N -1 153.137 AC 0.673 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1O in-vitro [O-][n+]1ccccc1S ZINC000000156822 92/92/66/342929266 FGVVTMRZYROCTH-UHFFFAOYSA-N -1 127.168 AC 0.609 0 Anodyne ref ACAARM [O-][n+]1ccccc1[S-] in-man O=C(O)C1CCNCC1 ZINC000000156973 33/64/89/169336489 SRJOCJYGOFTFLH-UHFFFAOYSA-N 0 129.159 AC 0.071 0 Anodyne ref ACAARN O=C([O-])C1CC[NH2+]CC1 in-vivo 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)[C@H]1CCCCN1 ZINC000000157014 35/21/39/169352139 HXEACLLIILLPRG-RXMQYKEDSA-N 0 129.159 AC 0.213 0 Anodyne ref ACAARN O=C([O-])[C@H]1CCCC[NH2+]1 in-man endogenous O=C(O)[C@@H]1CCCCN1 ZINC000000157015 34/66/33/169346633 HXEACLLIILLPRG-YFKPBYRVSA-N 0 129.159 AC 0.213 0 Anodyne ref ACAARN O=C([O-])[C@@H]1CCCC[NH2+]1 in-man endogenous O=C(O)Cc1ccncc1 ZINC000000157065 34/42/45/169344245 PAEXAIBDCHBNDC-UHFFFAOYSA-N -1 137.138 AC 0.709 0 Anodyne ref ACAARM O=C([O-])Cc1ccncc1 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 N#Cc1ccc(O)c(O)c1 ZINC000000157092 12/29/32/169122932 NUWHYWYSMAPBHK-UHFFFAOYSA-N -1 135.122 AC 0.969 1 Mild mid ACEAMM N#Cc1ccc([O-])c(O)c1 N#Cc1ccc(O)c(O)c1 ZINC000000157092 12/29/28/169122928 NUWHYWYSMAPBHK-UHFFFAOYSA-N 0 135.122 AC 0.969 0 Mild ref ACEARN N#Cc1ccc(O)c(O)c1 N[C@@H](C(=O)O)c1ccc(O)cc1 ZINC000000157101 24/18/83/169241883 LJCWONGJFPCTTL-SSDOTTSWSA-N -1 167.164 AC 0.477 3 Anodyne high ACAAHM N[C@@H](C(=O)[O-])c1ccc(O)cc1 in-vivo N[C@@H](C(=O)O)c1ccc(O)cc1 ZINC000000157101 24/18/82/169241882 LJCWONGJFPCTTL-SSDOTTSWSA-N 0 167.164 AC 0.477 0 Anodyne ref ACAARN [NH3+][C@@H](C(=O)[O-])c1ccc(O)cc1 in-vivo 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