CC(=O)Oc1ccccc1C(=O)O ZINC000000000053 29/63/78/166296378 BSYNRYMUTXBXSQ-UHFFFAOYSA-N -1 180.159 AD 1.31 0 Anodyne ref ADAARM CC(=O)Oc1ccccc1C(=O)[O-] fda biogenic CCOC(=O)n1ccn(C)c1=S ZINC000000001091 37/68/09/167376809 CFOYWRHIYXMDOT-UHFFFAOYSA-N 0 186.236 AD 1.561 0 Anodyne ref ADAARN CCOC(=O)n1ccn(C)c1=S world CC[N+](C)(C)c1cccc(O)c1 ZINC000000001341 92/37/73/342923773 VWLHWLSRQJQWRG-UHFFFAOYSA-O 0 166.244 AD 1.979 3 Bother high ADBAHN CC[N+](C)(C)c1cccc([O-])c1 fda CC[N+](C)(C)c1cccc(O)c1 ZINC000000001341 92/37/71/342923771 VWLHWLSRQJQWRG-UHFFFAOYSA-O 1 166.244 AD 1.979 0 Bother ref ADBARO CC[N+](C)(C)c1cccc(O)c1 fda Cc1ccc(F)cc1NC1=NCCN1 ZINC000000001480 92/38/06/342923806 UYIZEUBMWCOJFF-UHFFFAOYSA-N 1 193.225 AD 1.505 0 Anodyne ref ADAARO Cc1ccc(F)cc1NC1=[NH+]CCN1 in-man 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 CN1CCC[C@@H]1c1cccnc1 ZINC000000001798 92/37/67/342923767 SNICXCGAKADSCV-SNVBAGLBSA-N 0 162.236 AD 1.848 3 Anodyne high ADAAHN CN1CCC[C@@H]1c1cccnc1 fda biogenic CN1CCC[C@@H]1c1cccnc1 ZINC000000001798 92/37/65/342923765 SNICXCGAKADSCV-SNVBAGLBSA-N 1 162.236 AD 1.848 1 Anodyne mid ADAAMO C[N@H+]1CCC[C@@H]1c1cccnc1 fda biogenic CN1CCC[C@@H]1c1cccnc1 ZINC000000001798 92/37/63/342923763 SNICXCGAKADSCV-SNVBAGLBSA-N 1 162.236 AD 1.848 0 Anodyne ref ADAARO C[N@@H+]1CCC[C@@H]1c1cccnc1 fda biogenic 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 Oc1cccc(O)c1 ZINC000000002028 92/37/43/342923743 GHMLBKRAJCXXBS-UHFFFAOYSA-N 0 110.112 AD 1.098 0 Anodyne ref ADAARN Oc1cccc(O)c1 in-man endogenous Cc1cnc(C)cn1 ZINC000000003182 92/36/41/342923641 LCZUOKDVTBMCMX-UHFFFAOYSA-N 0 108.144 AD 1.093 0 Anodyne ref ADAARN Cc1cnc(C)cn1 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 CC(C)C[C@H](CN)CC(=O)O ZINC000000005152 49/41/58/166494158 AYXYPKUFHZROOJ-ZETCQYMHSA-N 0 159.229 AD 1.082 0 Anodyne ref ADAARN CC(C)C[C@H](C[NH3+])CC(=O)[O-] fda CC(C)(C)C(=O)O ZINC000000007993 34/63/95/166346395 IUGYQRQAERSCNH-UHFFFAOYSA-N -1 102.133 AD 1.117 0 Anodyne ref ADAARM CC(C)(C)C(=O)[O-] in-man 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 COc1cc(OC)c(C=O)c(OC)c1 ZINC000000032312 23/87/15/168238715 CRBZVDLXAIFERF-UHFFFAOYSA-N 0 196.202 AD 1.525 0 Anodyne ref ADAARN COc1cc(OC)c(C=O)c(OC)c1 in-vitro biogenic CCc1nc(C)ccc1O ZINC000000036605 92/45/81/342924581 JPGDYIGSCHWQCC-UHFFFAOYSA-N 1 137.182 AD 1.658 2 Anodyne low ADAALO CCc1[nH+]c(C)ccc1O CCc1nc(C)ccc1O ZINC000000036605 92/45/78/342924578 JPGDYIGSCHWQCC-UHFFFAOYSA-N 0 137.182 AD 1.658 0 Anodyne ref ADAARN CCc1nc(C)ccc1O CC(=O)c1ccc(O)cc1O ZINC000000038028 32/43/47/166324347 SULYEHHGGXARJS-UHFFFAOYSA-N -1 152.149 AD 1.3 1 Anodyne mid ADAAMM CC(=O)c1ccc([O-])cc1O in-man endogenous CC(=O)c1ccc(O)cc1O ZINC000000038028 32/43/40/166324340 SULYEHHGGXARJS-UHFFFAOYSA-N 0 152.149 AD 1.3 0 Anodyne ref ADAARN CC(=O)c1ccc(O)cc1O in-man endogenous Cc1ncsc1C(=O)O ZINC000000039459 92/45/12/342924512 ZGWGSEUMABQEMD-UHFFFAOYSA-N -1 143.167 AD 1.15 0 Anodyne ref ADAARM Cc1ncsc1C(=O)[O-] 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 COC(=O)c1scnc1C ZINC000000039512 13/90/84/168139084 RRCLLMUIJYXSGZ-UHFFFAOYSA-N 0 157.194 AD 1.238 0 Anodyne ref ADAARN COC(=O)c1scnc1C COC(=O)c1cccc2cc[nH]c12 ZINC000000040015 13/46/57/168134657 FTLOEULOTNVCGF-UHFFFAOYSA-N 0 175.187 AD 1.954 0 Anodyne ref ADAARN COC(=O)c1cccc2cc[nH]c12 O=Cc1ccc(C=O)s1 ZINC000000042388 92/50/92/342925092 OTMRXENQDSQACG-UHFFFAOYSA-N 0 140.163 AD 1.373 0 Anodyne ref ADAARN O=Cc1ccc(C=O)s1 N#Cc1ncc(Br)cn1 ZINC000000053986 92/49/15/342924915 VPQICCOHFSGBMA-UHFFFAOYSA-N 0 183.996 AD 1.111 0 Mild ref ADEARN N#Cc1ncc(Br)cn1 O=c1ccc2ccc(O)c(O)c2o1 ZINC000000057753 26/98/02/351269802 ATEFPOUAMCWAQS-UHFFFAOYSA-N -1 178.143 AD 1.204 3 Clean high ADCAHM O=c1ccc2ccc([O-])c(O)c2o1 in-vitro biogenic O=c1ccc2ccc(O)c(O)c2o1 ZINC000000057753 26/97/95/351269795 ATEFPOUAMCWAQS-UHFFFAOYSA-N 0 178.143 AD 1.204 0 Clean ref ADCARN O=c1ccc2ccc(O)c(O)c2o1 in-vitro biogenic 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)[C@@H](O)c1ccccc1Cl ZINC000000074311 34/63/51/169346351 RWOLDZZTBNYTMS-ZETCQYMHSA-N -1 186.594 AD 1.458 0 Anodyne ref ADAARM O=C([O-])[C@@H](O)c1ccccc1Cl in-vitro O=C(O)[C@H](O)c1ccccc1Cl ZINC000000074313 35/09/49/169350949 RWOLDZZTBNYTMS-SSDOTTSWSA-N -1 186.594 AD 1.458 0 Anodyne ref ADAARM O=C([O-])[C@H](O)c1ccccc1Cl CN[C@@H](C)[C@H](O)c1ccccc1 ZINC000000074836 03/49/64/168034964 KWGRBVOPPLSCSI-WPRPVWTQSA-N 1 165.236 AD 1.328 0 Anodyne ref ADAARO C[NH2+][C@@H](C)[C@H](O)c1ccccc1 fda biogenic CN[C@H](C)[C@H](O)c1ccccc1 ZINC000000074838 05/27/79/168052779 KWGRBVOPPLSCSI-SCZZXKLOSA-N 1 165.236 AD 1.328 0 Anodyne ref ADAARO C[NH2+][C@H](C)[C@H](O)c1ccccc1 in-man biogenic Cc1cc(C)c(C=O)[nH]1 ZINC000000076532 92/60/77/342926077 RDFZYUOHJBXMJA-UHFFFAOYSA-N 0 123.155 AD 1.444 0 Anodyne ref ADAARN Cc1cc(C)c(C=O)[nH]1 in-vitro Nc1cnccc1C(F)(F)F ZINC000000077224 30/23/51/169302351 DROFUWWORPKKSI-UHFFFAOYSA-N 0 162.114 AD 1.683 0 Anodyne ref ADAARN Nc1cnccc1C(F)(F)F O=C(O)c1cnccc1C(F)(F)F ZINC000000077309 36/02/89/169360289 LMRJHNFECNKDKH-UHFFFAOYSA-N -1 191.108 AD 1.799 0 Anodyne ref ADAARM O=C([O-])c1cnccc1C(F)(F)F Nc1cc(Br)ccc1O ZINC000000078184 28/56/49/169285649 JHRIPENGTGSNPJ-UHFFFAOYSA-N 0 188.024 AD 1.737 0 Anodyne ref ADAARN Nc1cc(Br)ccc1O O=C1CCc2cc(F)ccc21 ZINC000000079808 37/73/57/169377357 WVPPBVAMKNQXJA-UHFFFAOYSA-N 0 150.152 AD 1.955 0 Anodyne ref ADAARN O=C1CCc2cc(F)ccc21 CC(=O)O[C@H](C(=O)O)c1ccccc1 ZINC000000081252 29/16/69/166291669 OBCUSTCTKLTMBX-VIFPVBQESA-N -1 194.186 AD 1.375 0 Anodyne ref ADAARM CC(=O)O[C@H](C(=O)[O-])c1ccccc1 in-vitro CC(=O)O[C@@H](C(=O)O)c1ccccc1 ZINC000000081255 92/57/75/342925775 OBCUSTCTKLTMBX-SECBINFHSA-N -1 194.186 AD 1.375 0 Anodyne ref ADAARM CC(=O)O[C@@H](C(=O)[O-])c1ccccc1 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)CCc1ccc([N+](=O)[O-])cc1 ZINC000000084189 33/93/93/169339393 VZOPVJNBOQOLPN-UHFFFAOYSA-N -1 195.174 AD 1.612 0 Bother ref ADBARM O=C([O-])CCc1ccc([N+](=O)[O-])cc1 in-vitro Nc1cccc(Cl)c1C(=O)O ZINC000000084935 29/69/13/169296913 SZCPTRGBOVXVCA-UHFFFAOYSA-N -1 171.583 AD 1.62 0 Anodyne ref ADAARM Nc1cccc(Cl)c1C(=O)[O-] Cc1ccc(NN)c(C)c1 ZINC000000085238 92/65/02/342926502 BDSHNNKBWNAZIM-UHFFFAOYSA-N 0 136.198 AD 1.589 0 Anodyne ref ADAARN Cc1ccc(NN)c(C)c1 NNc1ccc(F)cc1 ZINC000000085251 23/80/82/169238082 ZXBMIRYQUFQQNX-UHFFFAOYSA-N 0 126.134 AD 1.111 0 Anodyne ref ADAARN NNc1ccc(F)cc1 OCC12CC3CC(C1)CC(CO)(C3)C2 ZINC000000085547 42/39/14/169423914 RABVYVVNRHVXPJ-UHFFFAOYSA-N 0 196.29 AD 1.558 0 Anodyne ref ADAARN OCC12CC3CC(C1)CC(CO)(C3)C2 O=Cc1c[nH]c2ccccc12 ZINC000000087959 40/20/21/169402021 OLNJUISKUQQNIM-UHFFFAOYSA-N 0 145.161 AD 1.98 0 Anodyne ref ADAARN O=Cc1c[nH]c2ccccc12 in-man endogenous NNc1ccc(Br)cc1 ZINC000000088596 23/74/66/169237466 NRESDXFFSNBDGP-UHFFFAOYSA-N 0 187.04 AD 1.735 0 Anodyne ref ADAARN NNc1ccc(Br)cc1 NNc1ccc(Cl)cc1 ZINC000000088600 23/75/19/169237519 XXNOGQJZAOXWAQ-UHFFFAOYSA-N 0 142.589 AD 1.626 0 Anodyne ref ADAARN NNc1ccc(Cl)cc1 in-vitro Nc1ccc(C(F)(F)F)cc1N ZINC000000092915 29/15/94/169291594 RQWJHUJJBYMJMN-UHFFFAOYSA-N 0 176.141 AD 1.87 0 Anodyne ref ADAARN Nc1ccc(C(F)(F)F)cc1N in-vitro COc1cccc(C=O)c1O ZINC000000096615 26/74/48/168267448 JJVNINGBHGBWJH-UHFFFAOYSA-N -1 152.149 AD 1.213 3 Anodyne high ADAAHM COc1cccc(C=O)c1[O-] in-vitro COc1cccc(C=O)c1O ZINC000000096615 26/74/47/168267447 JJVNINGBHGBWJH-UHFFFAOYSA-N 0 152.149 AD 1.213 0 Anodyne ref ADAARN COc1cccc(C=O)c1O in-vitro COC(=O)c1sccc1N ZINC000000105231 13/86/59/168138659 TWEQNZZOOFKOER-UHFFFAOYSA-N 0 157.194 AD 1.117 0 Anodyne ref ADAARN COC(=O)c1sccc1N CN(C)/C=C/C(=O)c1cccnc1 ZINC000000109849 92/68/46/342926846 MZLRFUCMBQWLNV-FNORWQNLSA-N 0 176.219 AD 1.34 0 Mild ref ADEARN CN(C)/C=C/C(=O)c1cccnc1 O=C1CCCN(Cc2ccccc2)C1 ZINC000000119573 37/13/01/169371301 BBQQULRBTOMLTC-UHFFFAOYSA-N 1 189.258 AD 1.852 2 Anodyne low ADAALO O=C1CCC[N@@H+](Cc2ccccc2)C1 O=C1CCCN(Cc2ccccc2)C1 ZINC000000119573 37/12/99/169371299 BBQQULRBTOMLTC-UHFFFAOYSA-N 1 189.258 AD 1.852 2 Anodyne low ADAALO O=C1CCC[N@H+](Cc2ccccc2)C1 O=C1CCCN(Cc2ccccc2)C1 ZINC000000119573 37/12/98/169371298 BBQQULRBTOMLTC-UHFFFAOYSA-N 1 189.258 AD 1.852 0 Anodyne ref ADAARO O=C1CCCN(Cc2ccccc2)C1 COc1ccc(CN)c(OC)c1 ZINC000000119693 25/17/08/168251708 QOWBXWFYRXSBAS-UHFFFAOYSA-N 0 167.208 AD 1.162 3 Anodyne high ADAAHN COc1ccc(CN)c(OC)c1 COc1ccc(CN)c(OC)c1 ZINC000000119693 25/17/06/168251706 QOWBXWFYRXSBAS-UHFFFAOYSA-N 1 167.208 AD 1.162 0 Anodyne ref ADAARO COc1ccc(C[NH3+])c(OC)c1 c1ccc(N2CCNCC2)cc1 ZINC000000120271 17/85/25/132178525 YZTJYBJCZXZGCT-UHFFFAOYSA-N 0 162.236 AD 1.096 3 Anodyne high ADAAHN c1ccc(N2CCNCC2)cc1 in-vivo c1ccc(N2CCNCC2)cc1 ZINC000000120271 17/85/23/132178523 YZTJYBJCZXZGCT-UHFFFAOYSA-N 1 162.236 AD 1.096 0 Anodyne ref ADAARO c1ccc(N2CC[NH2+]CC2)cc1 in-vivo Cc1ccc(C(=O)O)cc1[N+](=O)[O-] ZINC000000120501 80/12/30/168801230 BBEWSMNRCUXQRF-UHFFFAOYSA-N -1 181.147 AD 1.601 0 Bother ref ADBARM Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-] 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 CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)OC2=O ZINC000000120615 92/72/19/342927219 KPWKPGFLZGMMFX-ZJUUUORDSA-N -1 198.218 AD 1.193 0 Anodyne ref ADAARM CC1(C)[C@]2(C)CC[C@@]1(C(=O)[O-])OC2=O in-vitro biogenic CCc1ccc(C(=O)O)cc1 ZINC000000132913 73/20/38/167732038 ZQVKTHRQIXSMGY-UHFFFAOYSA-N -1 150.177 AD 1.947 0 Anodyne ref ADAARM CCc1ccc(C(=O)[O-])cc1 in-man biogenic O=C1C[C@H](C(=O)O)c2ccccc21 ZINC000000133053 38/21/60/169382160 HXLJFMRZKCSTQD-QMMMGPOBSA-N -1 176.171 AD 1.441 0 Anodyne ref ADAARM O=C1C[C@H](C(=O)[O-])c2ccccc21 O=C1C[C@@H](C(=O)O)c2ccccc21 ZINC000000133055 38/02/02/169380202 HXLJFMRZKCSTQD-MRVPVSSYSA-N -1 176.171 AD 1.441 0 Anodyne ref ADAARM O=C1C[C@@H](C(=O)[O-])c2ccccc21 COc1ccc2[nH]c(C(=O)O)cc2c1 ZINC000000135687 59/51/65/325595165 YEBJVSLNUMZXRJ-UHFFFAOYSA-N -1 191.186 AD 1.875 0 Anodyne ref ADAARM COc1ccc2[nH]c(C(=O)[O-])cc2c1 in-vitro O=C1N[C@@H](c2ccccc2)CO1 ZINC000000143123 38/80/18/169388018 QDMNNMIOWVJVLY-MRVPVSSYSA-N 0 163.176 AD 1.468 0 Anodyne ref ADAARN O=C1N[C@@H](c2ccccc2)CO1 O=[N+]([O-])c1ccnc(Cl)c1 ZINC000000151260 27/06/26/351270626 LIEPVGBDUYKPLC-UHFFFAOYSA-N 0 158.544 AD 1.643 0 Bother ref ADBARN O=[N+]([O-])c1ccnc(Cl)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 Cc1ccc(C(=O)O)s1 ZINC000000152267 92/80/98/342928098 VCNGNQLPFHVODE-UHFFFAOYSA-N -1 142.179 AD 1.755 0 Anodyne ref ADAARM Cc1ccc(C(=O)[O-])s1 Nc1ccc2[nH]ncc2c1 ZINC000000152290 92/80/90/342928090 XBTOSRUBOXQWBO-UHFFFAOYSA-N 0 133.154 AD 1.145 0 Anodyne ref ADAARN Nc1ccc2n[nH]cc2c1 in-vitro N#Cc1ccc(N)cc1 ZINC000000152697 12/16/25/169121625 YBAZINRZQSAIAY-UHFFFAOYSA-N 0 118.139 AD 1.14 0 Mild ref ADEARN N#Cc1ccc(N)cc1 in-vitro N#Cc1c(N)cccc1F ZINC000000153053 92/85/40/342928540 IQUNZGOZUJITBJ-UHFFFAOYSA-N 0 136.129 AD 1.28 0 Mild ref ADEARN N#Cc1c(N)cccc1F in-vitro Nc1cccc(F)c1C(=O)O ZINC000000153055 29/67/14/169296714 RWSFZKWMVWPDGZ-UHFFFAOYSA-N -1 155.128 AD 1.106 0 Anodyne ref ADAARM Nc1cccc(F)c1C(=O)[O-] in-vitro Cc1ccc(NN)cc1 ZINC000000153114 82/78/68/168827868 XAMBIJWZVIZZOG-UHFFFAOYSA-N 0 122.171 AD 1.281 0 Anodyne ref ADAARN Cc1ccc(NN)cc1 Cc1ncccc1O ZINC000000153239 92/86/67/342928667 AQSRRZGQRFFFGS-UHFFFAOYSA-N 1 109.128 AD 1.096 2 Anodyne low ADAALO Cc1[nH+]cccc1O in-vitro biogenic Cc1ncccc1O ZINC000000153239 92/86/66/342928666 AQSRRZGQRFFFGS-UHFFFAOYSA-N 0 109.128 AD 1.096 0 Anodyne ref ADAARN Cc1ncccc1O in-vitro biogenic COc1cccc(CC(=O)O)c1 ZINC000000153280 26/77/72/168267772 LEGPZHPSIPPYIO-UHFFFAOYSA-N -1 166.176 AD 1.322 0 Anodyne ref ADAARM COc1cccc(CC(=O)[O-])c1 in-man O=C(O)c1ccc([N+](=O)[O-])cc1F ZINC000000153358 35/83/28/169358328 MMWFMFZFCKADEL-UHFFFAOYSA-N -1 185.11 AD 1.432 0 Bother ref ADBARM O=C([O-])c1ccc([N+](=O)[O-])cc1F N#Cc1cc(F)cc(C#N)c1 ZINC000000153468 11/68/26/169116826 IJOYGTWYIUJJRU-UHFFFAOYSA-N 0 146.124 AD 1.569 0 Mild ref ADEARN N#Cc1cc(F)cc(C#N)c1 Cc1ccc(S(=O)(=O)CC#N)cc1 ZINC000000153619 83/26/10/168832610 BBNNLJMGPASZPD-UHFFFAOYSA-N 0 195.243 AD 1.292 0 Mild ref ADEARN Cc1ccc(S(=O)(=O)CC#N)cc1 COC(=O)c1ccc(Cl)nc1 ZINC000000153667 13/31/10/168133110 RMEDXVIWDFLGES-UHFFFAOYSA-N 0 171.583 AD 1.522 0 Anodyne ref ADAARN COC(=O)c1ccc(Cl)nc1 Nc1ccc2[nH]ccc2c1 ZINC000000153906 92/85/75/342928575 ZCBIFHNDZBSCEP-UHFFFAOYSA-N 0 132.166 AD 1.75 0 Anodyne ref ADAARN Nc1ccc2[nH]ccc2c1 in-vitro Oc1ccc2cc[nH]c2c1 ZINC000000153921 27/16/47/351271647 XAWPKHNOFIWWNZ-UHFFFAOYSA-N 0 133.15 AD 1.873 0 Anodyne ref ADAARN Oc1ccc2cc[nH]c2c1 in-vitro CC(C)(C)OC(=O)N1CCC(=O)CC1 ZINC000000154062 36/93/25/166369325 ROUYFJUVMYHXFJ-UHFFFAOYSA-N 0 199.25 AD 1.586 0 Anodyne ref ADAARN CC(C)(C)OC(=O)N1CCC(=O)CC1 in-vitro O=C(O)c1ccc2cnccc2n1 ZINC000000154200 99/22/72/170992272 OZZMWXQJCJUCEJ-UHFFFAOYSA-N -1 174.159 AD 1.328 0 Anodyne ref ADAARM O=C([O-])c1ccc2cnccc2n1 COc1ccc(C(C)=O)cc1OC ZINC000000154459 24/62/09/168246209 IQZLUWLMQNGTIW-UHFFFAOYSA-N 0 180.203 AD 1.906 0 Anodyne ref ADAARN COc1ccc(C(C)=O)cc1OC in-vitro COc1cc(N)c(C(C)=O)cc1OC ZINC000000154783 23/59/96/168235996 KGKWXEGYKGTMAK-UHFFFAOYSA-N 0 195.218 AD 1.489 0 Anodyne ref ADAARN COc1cc(N)c(C(C)=O)cc1OC O=C(O)C(C(=O)O)c1ccsc1 ZINC000000154883 92/89/31/342928931 GCOOGCQWQFRJEK-UHFFFAOYSA-N -1 186.188 AD 1.001 2 Anodyne low ADAALM O=C([O-])C(C(=O)O)c1ccsc1 O=C(O)C(C(=O)O)c1ccsc1 ZINC000000154883 92/89/30/342928930 GCOOGCQWQFRJEK-UHFFFAOYSA-N -2 186.188 AD 1.001 0 Anodyne ref ADAARL O=C([O-])C(C(=O)[O-])c1ccsc1 Fc1ccccc1N1CCNCC1 ZINC000000155125 17/81/92/132178192 IVTZRJKKXSKXKO-UHFFFAOYSA-N 0 180.226 AD 1.235 3 Anodyne high ADAAHN Fc1ccccc1N1CCNCC1 in-vivo Fc1ccccc1N1CCNCC1 ZINC000000155125 17/81/81/132178181 IVTZRJKKXSKXKO-UHFFFAOYSA-N 1 180.226 AD 1.235 0 Anodyne ref ADAARO Fc1ccccc1N1CC[NH2+]CC1 in-vivo