N[C@H](Cc1ccc(Cl)cc1)C(=O)O ZINC000000000290 26/79/47/169267947 NIGWMJHCCYYCSF-MRVPVSSYSA-N 0 199.637 AD 1.294 0 Anodyne ref ADAARN [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-] in-man 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 COc1ccc(C(C)=O)c(O)c1 ZINC000000001906 24/65/83/168246583 UILPJVPSNHJFIK-UHFFFAOYSA-N 0 166.176 AD 1.603 0 Anodyne ref ADAARN COc1ccc(C(C)=O)c(O)c1 in-vitro biogenic 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 OCCc1c[nH]c2ccccc12 ZINC000000003252 42/95/52/169429552 MBBOMCVGYCRMEA-UHFFFAOYSA-N 0 161.204 AD 1.703 0 Anodyne ref ADAARN OCCc1c[nH]c2ccccc12 in-man endogenous Cc1nc(C)c(C)nc1C ZINC000000004042 92/37/92/342923792 FINHMKGKINIASC-UHFFFAOYSA-N 0 136.198 AD 1.71 0 Anodyne ref ADAARN Cc1nc(C)c(C)nc1C in-man endogenous Clc1cccc(N2CCNCC2)c1 ZINC000000004285 17/77/61/132177761 VHFVKMTVMIZMIK-UHFFFAOYSA-N 0 196.681 AD 1.75 3 Anodyne high ADAAHN Clc1cccc(N2CCNCC2)c1 world Clc1cccc(N2CCNCC2)c1 ZINC000000004285 17/77/60/132177760 VHFVKMTVMIZMIK-UHFFFAOYSA-N 0 196.681 AD 1.75 0 Anodyne ref ADAARN Clc1cccc(N2CC[NH2+]CC2)c1 world NCC1(CC(=O)O)CCCCC1 ZINC000000004949 92/37/07/342923707 UGJMXCAKCUNAIE-UHFFFAOYSA-N 0 171.24 AD 1.37 0 Anodyne ref ADAARN [NH3+]CC1(CC(=O)[O-])CCCCC1 fda COc1ccccc1N1CCNCC1 ZINC000000012687 07/23/28/537072328 VNZLQLYBRIOLFZ-UHFFFAOYSA-N 0 192.262 AD 1.105 3 Anodyne high ADAAHN COc1ccccc1N1CCNCC1 in-vivo COc1ccccc1N1CCNCC1 ZINC000000012687 07/23/18/537072318 VNZLQLYBRIOLFZ-UHFFFAOYSA-N 1 192.262 AD 1.105 0 Anodyne ref ADAARO COc1ccccc1N1CC[NH2+]CC1 in-vivo CN[C@@H](C)[C@@H](O)c1ccccc1 ZINC000000020259 03/29/24/168032924 KWGRBVOPPLSCSI-WCBMZHEXSA-N 1 165.236 AD 1.328 0 Anodyne ref ADAARO C[NH2+][C@@H](C)[C@@H](O)c1ccccc1 fda biogenic c1cncc([C@H]2CCCCN2)c1 ZINC000000031164 26/85/39/351268539 MTXSIJUGVMTTMU-SNVBAGLBSA-N 0 162.236 AD 1.896 3 Anodyne high ADAAHN c1cncc([C@H]2CCCCN2)c1 world metabolite c1cncc([C@H]2CCCCN2)c1 ZINC000000031164 26/85/33/351268533 MTXSIJUGVMTTMU-SNVBAGLBSA-N 1 162.236 AD 1.896 0 Anodyne ref ADAARO c1cncc([C@H]2CCCC[NH2+]2)c1 world metabolite c1cncc([C@@H]2CCCCN2)c1 ZINC000000031165 26/85/57/351268557 MTXSIJUGVMTTMU-JTQLQIEISA-N 0 162.236 AD 1.896 3 Anodyne high ADAAHN c1cncc([C@@H]2CCCCN2)c1 world metabolite c1cncc([C@@H]2CCCCN2)c1 ZINC000000031165 26/85/51/351268551 MTXSIJUGVMTTMU-JTQLQIEISA-N 1 162.236 AD 1.896 0 Anodyne ref ADAARO c1cncc([C@@H]2CCCC[NH2+]2)c1 world metabolite 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 COC(=O)c1cc2ccccc2[nH]1 ZINC000000036638 13/04/08/168130408 NQPIEWBAWBFGOB-UHFFFAOYSA-N 0 175.187 AD 1.954 0 Anodyne ref ADAARN COC(=O)c1cc2ccccc2[nH]1 CC(=O)Nc1ccccc1C(=O)O ZINC000000037858 92/45/98/342924598 QSACCXVHEVWNMX-UHFFFAOYSA-N -1 179.175 AD 1.343 0 Anodyne ref ADAARM CC(=O)Nc1ccccc1C(=O)[O-] in-vitro OCc1ccc(O)c2ncccc12 ZINC000000038638 26/82/83/351268283 ZBNACESDSSHENJ-UHFFFAOYSA-N -1 175.187 AD 1.433 3 Anodyne high ADAAHM [O-]c1ccc(CO)c2cccnc12 OCc1ccc(O)c2ncccc12 ZINC000000038638 26/82/76/351268276 ZBNACESDSSHENJ-UHFFFAOYSA-N 0 175.187 AD 1.433 0 Anodyne ref ADAARN OCc1ccc(O)c2ncccc12 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 O=C(O)/C=C/C(=O)c1ccccc1 ZINC000000039041 33/46/24/169334624 PLPDHGOODMBBGN-VOTSOKGWSA-N -1 176.171 AD 1.51 0 Mild ref ADEARM O=C([O-])/C=C/C(=O)c1ccccc1 O=C(O)CCNC1=NCCCCC1 ZINC000000039066 33/86/97/169338697 TZHUHCUUWHWQDW-UHFFFAOYSA-N 0 184.239 AD 1.023 0 Anodyne ref ADAARN O=C([O-])CCNC1=[NH+]CCCCC1 Cc1cc(Cl)nc(N)n1 ZINC000000039463 92/44/27/342924427 NPTGVVKPLWFPPX-UHFFFAOYSA-N 0 143.577 AD 1.021 0 Anodyne ref ADAARN Cc1cc(Cl)nc(N)n1 in-vitro O=C(O)c1cccc(Cl)n1 ZINC000000039491 35/88/23/169358823 ZLKMOIHCHCMSFW-UHFFFAOYSA-N -1 157.556 AD 1.433 0 Anodyne ref ADAARM O=C([O-])c1cccc(Cl)n1 O=C(O)/C=C/c1ccc(O)cc1 ZINC000000039811 33/44/84/169334484 NGSWKAQJJWESNS-ZZXKWVIFSA-N -1 164.16 AD 1.49 0 Anodyne ref ADAARM O=C([O-])/C=C/c1ccc(O)cc1 in-man endogenous CN1CCC[C@@H]1c1cccnc1N ZINC000000040177 92/49/09/342924909 IFQQQYVVFJFUMU-SECBINFHSA-N 0 177.251 AD 1.43 3 Anodyne high ADAAHN CN1CCC[C@@H]1c1cccnc1N in-vitro CN1CCC[C@@H]1c1cccnc1N ZINC000000040177 92/49/07/342924907 IFQQQYVVFJFUMU-SECBINFHSA-N 1 177.251 AD 1.43 1 Anodyne mid ADAAMO C[N@H+]1CCC[C@@H]1c1cccnc1N in-vitro CN1CCC[C@@H]1c1cccnc1N ZINC000000040177 92/49/05/342924905 IFQQQYVVFJFUMU-SECBINFHSA-N 1 177.251 AD 1.43 0 Anodyne ref ADAARO C[N@@H+]1CCC[C@@H]1c1cccnc1N in-vitro 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 COc1ccc([C@H](N)CC(=O)O)cc1 ZINC000000050500 25/94/51/168259451 NYTANCDDCQVQHG-SECBINFHSA-N 0 195.218 AD 1.17 0 Anodyne ref ADAARN COc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 COc1ccc([C@@H](N)CC(=O)O)cc1 ZINC000000050501 25/83/98/168258398 NYTANCDDCQVQHG-VIFPVBQESA-N 0 195.218 AD 1.17 0 Anodyne ref ADAARN COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 CC(=O)C[C@H](O)c1ccccn1 ZINC000000050870 24/72/87/166247287 NYKHQRHPWDLZTL-VIFPVBQESA-N 0 165.192 AD 1.094 0 Anodyne ref ADAARN CC(=O)C[C@H](O)c1ccccn1 CC(=O)C[C@@H](O)c1ccccn1 ZINC000000050871 92/50/20/342925020 NYKHQRHPWDLZTL-SECBINFHSA-N 0 165.192 AD 1.094 0 Anodyne ref ADAARN CC(=O)C[C@@H](O)c1ccccn1 O=C(O)CCc1nc2ccccc2[nH]1 ZINC000000051581 34/04/60/169340460 XYWJNTOURDMTPI-UHFFFAOYSA-N -1 190.202 AD 1.58 0 Anodyne ref ADAARM O=C([O-])CCc1nc2ccccc2[nH]1 world CC(=O)CCc1ccc2c(c1)OCO2 ZINC000000052601 24/54/93/166245493 TZJLGGWGVLADDN-UHFFFAOYSA-N 0 192.214 AD 1.937 0 Anodyne ref ADAARN CC(=O)CCc1ccc2c(c1)OCO2 in-man endogenous NC[C@H](CC(=O)O)c1ccccc1 ZINC000000052604 21/18/27/169211827 DAFOCGYVTAOKAJ-VIFPVBQESA-N 0 179.219 AD 1.204 0 Anodyne ref ADAARN [NH3+]C[C@H](CC(=O)[O-])c1ccccc1 in-vitro NC[C@@H](CC(=O)O)c1ccccc1 ZINC000000052605 20/19/23/169201923 DAFOCGYVTAOKAJ-SECBINFHSA-N 0 179.219 AD 1.204 0 Anodyne ref ADAARN [NH3+]C[C@@H](CC(=O)[O-])c1ccccc1 in-vitro N[C@H](CC(=O)O)c1ccccc1 ZINC000000054290 26/35/44/169263544 UJOYFRCOTPUKAK-MRVPVSSYSA-N 0 165.192 AD 1.161 0 Anodyne ref ADAARN [NH3+][C@H](CC(=O)[O-])c1ccccc1 in-vitro N[C@@H](CC(=O)O)c1ccccc1 ZINC000000054291 24/28/79/169242879 UJOYFRCOTPUKAK-QMMMGPOBSA-N 0 165.192 AD 1.161 0 Anodyne ref ADAARN [NH3+][C@@H](CC(=O)[O-])c1ccccc1 in-vitro NNc1ccc(OC(F)(F)F)cc1 ZINC000000056817 92/50/79/342925079 GWFWCTYACJWQKP-UHFFFAOYSA-N 0 192.14 AD 1.871 0 Anodyne ref ADAARN NNc1ccc(OC(F)(F)F)cc1 NCCc1c[nH]c2ccc(O)cc12 ZINC000000057058 19/68/00/169196800 QZAYGJVTTNCVMB-UHFFFAOYSA-N 1 176.219 AD 1.375 0 Anodyne ref ADAARO [NH3+]CCc1c[nH]c2ccc(O)cc12 in-man endogenous COc1ccc2[nH]cc(CCN)c2c1 ZINC000000057163 92/53/96/342925396 JTEJPPKMYBDEMY-UHFFFAOYSA-N 1 190.246 AD 1.678 0 Anodyne ref ADAARO COc1ccc2[nH]cc(CC[NH3+])c2c1 investigational endogenous O=C(O)c1cc(=O)c2ccccc2o1 ZINC000000057734 35/57/76/169355776 RVMGXWBCQGAWBR-UHFFFAOYSA-N -1 190.154 AD 1.491 0 Anodyne ref ADAARM O=C([O-])c1cc(=O)c2ccccc2o1 world Cc1ccc2occ(C=O)c(=O)c2c1 ZINC000000057738 92/55/88/342925588 GBWMIOYSMWCYIZ-UHFFFAOYSA-N 0 188.182 AD 1.914 0 Anodyne ref ADAARN Cc1ccc2occ(C=O)c(=O)c2c1 CC(=O)c1cc2ccccc2oc1=O ZINC000000057909 32/11/08/166321108 CSPIFKKOBWYOEX-UHFFFAOYSA-N 0 188.182 AD 1.996 0 Anodyne ref ADAARN CC(=O)c1cc2ccccc2oc1=O in-vitro Cc1cc(=O)oc2cc(N)ccc12 ZINC000000057949 92/54/19/342925419 GLNDAGDHSLMOKX-UHFFFAOYSA-N 0 175.187 AD 1.684 0 Anodyne ref ADAARN Cc1cc(=O)oc2cc(N)ccc12 in-vivo O=c1ccc2ccc(O)cc2o1 ZINC000000058111 26/92/43/351269243 ORHBXUUXSCNDEV-UHFFFAOYSA-N -1 162.144 AD 1.499 1 Anodyne mid ADAAMM O=c1ccc2ccc([O-])cc2o1 in-man aggregator endogenous O=c1ccc2ccc(O)cc2o1 ZINC000000058111 26/92/37/351269237 ORHBXUUXSCNDEV-UHFFFAOYSA-N 0 162.144 AD 1.499 0 Anodyne ref ADAARN O=c1ccc2ccc(O)cc2o1 in-man aggregator endogenous Cc1cc(=O)oc2cc(O)ccc12 ZINC000000058121 92/54/66/342925466 HSHNITRMYYLLCV-UHFFFAOYSA-N -1 176.171 AD 1.807 1 Anodyne mid ADAAMM Cc1cc(=O)oc2cc([O-])ccc12 in-man metabolite Cc1cc(=O)oc2cc(O)ccc12 ZINC000000058121 92/54/64/342925464 HSHNITRMYYLLCV-UHFFFAOYSA-N 0 176.171 AD 1.807 0 Anodyne ref ADAARN Cc1cc(=O)oc2cc(O)ccc12 in-man metabolite Cc1cc(=O)oc2c(O)c(O)ccc12 ZINC000000058124 92/55/83/342925583 NWQBYMPNIJXFNQ-UHFFFAOYSA-N -1 192.17 AD 1.513 3 Clean high ADCAHM Cc1cc(=O)oc2c(O)c([O-])ccc12 in-vitro biogenic Cc1cc(=O)oc2c(O)c(O)ccc12 ZINC000000058124 92/55/80/342925580 NWQBYMPNIJXFNQ-UHFFFAOYSA-N 0 192.17 AD 1.513 0 Clean ref ADCARN Cc1cc(=O)oc2c(O)c(O)ccc12 in-vitro biogenic Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000000058125 92/53/19/342925319 KVOJTUXGYQVLAJ-UHFFFAOYSA-N -1 192.17 AD 1.513 1 Clean mid ADCAMM Cc1cc(=O)oc2cc([O-])c(O)cc12 aggregator in-vitro biogenic Cc1cc(=O)oc2cc(O)c(O)cc12 ZINC000000058125 92/53/17/342925317 KVOJTUXGYQVLAJ-UHFFFAOYSA-N 0 192.17 AD 1.513 0 Clean ref ADCARN Cc1cc(=O)oc2cc(O)c(O)cc12 aggregator in-vitro biogenic Cc1cc(=O)oc2cc(O)cc(O)c12 ZINC000000058126 92/53/00/342925300 QNVWGEJMXOQQPM-UHFFFAOYSA-N -2 192.17 AD 1.513 3 Anodyne high ADAAHL Cc1cc(=O)oc2cc([O-])cc([O-])c12 in-vitro biogenic Cc1cc(=O)oc2cc(O)cc(O)c12 ZINC000000058126 92/52/98/342925298 QNVWGEJMXOQQPM-UHFFFAOYSA-N -1 192.17 AD 1.513 1 Anodyne mid ADAAMM Cc1cc(=O)oc2cc(O)cc([O-])c12 in-vitro biogenic Cc1cc(=O)oc2cc(O)cc(O)c12 ZINC000000058126 92/52/95/342925295 QNVWGEJMXOQQPM-UHFFFAOYSA-N 0 192.17 AD 1.513 0 Anodyne ref ADAARN Cc1cc(=O)oc2cc(O)cc(O)c12 in-vitro biogenic O=C(O)/C=C/c1ccc(O)c(O)c1 ZINC000000058172 33/46/83/169334683 QAIPRVGONGVQAS-DUXPYHPUSA-N -1 180.159 AD 1.196 0 Clean ref ADCARM O=C([O-])/C=C/c1ccc(O)c(O)c1 in-man endogenous COc1cc(/C=C/C(=O)O)ccc1O ZINC000000058258 22/77/33/168227733 KSEBMYQBYZTDHS-HWKANZROSA-N -1 194.186 AD 1.499 0 Anodyne ref ADAARM COc1cc(/C=C/C(=O)[O-])ccc1O in-man endogenous O=C(O)c1ccc2cc[nH]c2c1 ZINC000000058267 99/08/90/170990890 GHTDODSYDCPOCW-UHFFFAOYSA-N -1 161.16 AD 1.866 0 Anodyne ref ADAARM O=C([O-])c1ccc2cc[nH]c2c1 in-vitro CN(C)C=C1C(=O)CC(C)(C)CC1=O ZINC000000059534 92/55/38/342925538 FQROYQHOQIIRBO-UHFFFAOYSA-N 0 195.262 AD 1.39 0 Mild ref ADEARN CN(C)C=C1C(=O)CC(C)(C)CC1=O CC(C)c1nnc(N)s1 ZINC000000059747 92/55/23/342925523 IGBPZWZBEPBBTR-UHFFFAOYSA-N 0 143.215 AD 1.244 0 Anodyne ref ADAARN CC(C)c1nnc(N)s1 C#CC1(O)CC(C)(C)NC(C)(C)C1 ZINC000000062927 01/52/26/166015226 WKHGZAFSCCRZQJ-UHFFFAOYSA-N 1 181.279 AD 1.291 0 Mild ref ADEARO C#CC1(O)CC(C)(C)[NH2+]C(C)(C)C1 C[C@H](N)c1nc2ccccc2[nH]1 ZINC000000065084 92/53/33/342925333 NXSULSSADMIWQD-LURJTMIESA-N 0 161.208 AD 1.583 3 Anodyne high ADAAHN C[C@H](N)c1nc2ccccc2[nH]1 C[C@H](N)c1nc2ccccc2[nH]1 ZINC000000065084 92/53/30/342925330 NXSULSSADMIWQD-LURJTMIESA-N 1 161.208 AD 1.583 0 Anodyne ref ADAARO C[C@H]([NH3+])c1nc2ccccc2[nH]1 C[C@@H](N)c1nc2ccccc2[nH]1 ZINC000000065087 37/24/83/168372483 NXSULSSADMIWQD-ZCFIWIBFSA-N 0 161.208 AD 1.583 3 Anodyne high ADAAHN C[C@@H](N)c1nc2ccccc2[nH]1 C[C@@H](N)c1nc2ccccc2[nH]1 ZINC000000065087 37/24/80/168372480 NXSULSSADMIWQD-ZCFIWIBFSA-N 1 161.208 AD 1.583 0 Anodyne ref ADAARO C[C@@H]([NH3+])c1nc2ccccc2[nH]1 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 Clc1ccc(N2CCNCC2)cc1 ZINC000000066019 17/83/12/132178312 UNEIHNMKASENIG-UHFFFAOYSA-N 0 196.681 AD 1.75 3 Anodyne high ADAAHN Clc1ccc(N2CCNCC2)cc1 Clc1ccc(N2CCNCC2)cc1 ZINC000000066019 17/83/10/132178310 UNEIHNMKASENIG-UHFFFAOYSA-N 1 196.681 AD 1.75 0 Anodyne ref ADAARO Clc1ccc(N2CC[NH2+]CC2)cc1 Nc1ccc2c(c1)N1CCN=C1S2 ZINC000000066032 29/43/21/169294321 HJCGGAYYNMECPO-UHFFFAOYSA-N 0 191.259 AD 1.55 0 Anodyne ref ADAARN Nc1ccc2c(c1)N1CCN=C1S2 Cc1ccc2[nH]cc(CCN)c2c1 ZINC000000066085 92/53/08/342925308 PYOUAIQXJALPKW-UHFFFAOYSA-N 1 174.247 AD 1.978 0 Anodyne ref ADAARO Cc1ccc2[nH]cc(CC[NH3+])c2c1 in-vitro Fc1ccc(N2CCNCC2)cc1 ZINC000000066094 17/82/55/132178255 AVJKDKWRVSSJPK-UHFFFAOYSA-N 0 180.226 AD 1.235 3 Anodyne high ADAAHN Fc1ccc(N2CCNCC2)cc1 in-vitro Fc1ccc(N2CCNCC2)cc1 ZINC000000066094 17/82/51/132178251 AVJKDKWRVSSJPK-UHFFFAOYSA-N 1 180.226 AD 1.235 0 Anodyne ref ADAARO Fc1ccc(N2CC[NH2+]CC2)cc1 in-vitro COC(=O)c1c[nH]c2ccccc12 ZINC000000066126 12/65/19/168126519 QXAUTQFAWKKNLM-UHFFFAOYSA-N 0 175.187 AD 1.954 0 Anodyne ref ADAARN COC(=O)c1c[nH]c2ccccc12 in-vitro O=C(O)c1cc2ccccc2oc1=O ZINC000000067688 35/72/06/169357206 ACMLKANOGIVEPB-UHFFFAOYSA-N -1 190.154 AD 1.491 0 Anodyne ref ADAARM O=C([O-])c1cc2ccccc2oc1=O in-vivo N#CCC(=O)c1ccccc1 ZINC000000074119 92/60/67/342926067 ZJRCIQAMTAINCB-UHFFFAOYSA-N -1 145.161 AD 1.783 3 Mild high ADEAHM N#CC=C([O-])c1ccccc1 in-vitro N#CCC(=O)c1ccccc1 ZINC000000074119 92/60/66/342926066 ZJRCIQAMTAINCB-UHFFFAOYSA-N 0 145.161 AD 1.783 1 Mild mid ADEAMN N#CC=C(O)c1ccccc1 in-vitro N#CCC(=O)c1ccccc1 ZINC000000074119 92/60/64/342926064 ZJRCIQAMTAINCB-UHFFFAOYSA-N 0 145.161 AD 1.783 0 Mild ref ADEARN N#CCC(=O)c1ccccc1 in-vitro O=c1ccc2ccccc2o1 ZINC000000074709 42/04/30/169420430 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N 0 146.145 AD 1.793 0 Anodyne ref ADAARN O=c1ccc2ccccc2o1 world biogenic COc1cccc(/C=C/C(=O)O)c1 ZINC000000074801 26/74/88/168267488 LZPNXAULYJPXEH-AATRIKPKSA-N -1 178.187 AD 1.793 0 Anodyne ref ADAARM COc1cccc(/C=C/C(=O)[O-])c1 in-vitro biogenic Nc1ccc(-n2ccnc2)cc1 ZINC000000077202 29/01/64/169290164 LVOASPZGXNAHJI-UHFFFAOYSA-N 1 159.192 AD 1.454 2 Clean low ADCALO Nc1ccc(-n2cc[nH+]c2)cc1 Nc1ccc(-n2ccnc2)cc1 ZINC000000077202 29/01/62/169290162 LVOASPZGXNAHJI-UHFFFAOYSA-N 0 159.192 AD 1.454 0 Clean ref ADCARN Nc1ccc(-n2ccnc2)cc1 NCCc1c[nH]c2ccc(F)cc12 ZINC000000077278 19/61/59/169196159 ZKIORVIXEWIOGB-UHFFFAOYSA-N 1 178.21 AD 1.808 0 Anodyne ref ADAARO [NH3+]CCc1c[nH]c2ccc(F)cc12 in-vivo COc1ccc2c(CCN)c[nH]c2c1 ZINC000000077360 61/03/11/190610311 VOCGEKMEZOPDFP-UHFFFAOYSA-N 1 190.246 AD 1.678 0 Anodyne ref ADAARO COc1ccc2c(CC[NH3+])c[nH]c2c1 in-vitro 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 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 O=c1oc2ccc(O)cc2s1 ZINC000000078814 92/60/33/342926033 HDSYJLOFQVPBJM-UHFFFAOYSA-N -1 168.173 AD 1.56 1 Anodyne mid ADAAMM O=c1oc2ccc([O-])cc2s1 O=c1oc2ccc(O)cc2s1 ZINC000000078814 92/60/28/342926028 HDSYJLOFQVPBJM-UHFFFAOYSA-N 0 168.173 AD 1.56 0 Anodyne ref ADAARN O=c1oc2ccc(O)cc2s1 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 NCCc1nc2ccccc2[nH]1 ZINC000000080438 20/08/47/169200847 GJEPMYMUORZPMP-UHFFFAOYSA-N 1 161.208 AD 1.064 0 Anodyne ref ADAARO [NH3+]CCc1nc2ccccc2[nH]1 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)Cc1ccc(F)cc1 ZINC000000083802 92/58/87/342925887 MGKPFALCNDRSQD-UHFFFAOYSA-N -1 154.14 AD 1.453 0 Anodyne ref ADAARM O=C([O-])Cc1ccc(F)cc1 O=C(O)Cc1c[nH]c2ccccc12 ZINC000000083860 99/17/67/170991767 SEOVTRFCIGRIMH-UHFFFAOYSA-N -1 175.187 AD 1.795 0 Anodyne ref ADAARM O=C([O-])Cc1c[nH]c2ccccc12 world metabolite 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