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 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 COc1ccc(NC(N)=S)cc1 ZINC000000005473 25/53/32/168255332 SRYLJBWDZZMDSK-UHFFFAOYSA-N 0 182.248 AD 1.351 0 Anodyne ref ADAARN COc1ccc(NC(N)=S)cc1 CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000000028222 28/41/01/166284101 XYTSBFSNPUGBIH-UHFFFAOYSA-N 0 194.19 AD 1.862 0 Bother ref ADBARN CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 N#CCC(=O)NCc1ccccc1 ZINC000000028395 92/41/88/342924188 JQVMRGYDSQFFJC-UHFFFAOYSA-N 0 174.203 AD 1.216 0 Mild ref ADEARN N#CCC(=O)NCc1ccccc1 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 Cc1cc(C(=O)O)cc(C)c1[N+](=O)[O-] ZINC000000031310 92/39/76/342923976 RBAVFNOGEPCOQI-UHFFFAOYSA-N -1 195.174 AD 1.91 0 Bother ref ADBARM Cc1cc(C(=O)[O-])cc(C)c1[N+](=O)[O-] Cc1sc(N)c(C(N)=O)c1C ZINC000000032153 01/57/55/169015755 ZKXSEMXZKAQARN-UHFFFAOYSA-N 0 170.237 AD 1.046 0 Anodyne ref ADAARN Cc1sc(N)c(C(N)=O)c1C 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 Cc1cc(=O)oc2ccc(O)cc12 ZINC000000034930 92/46/46/342924646 IRUHWRSITUYICV-UHFFFAOYSA-N 0 176.171 AD 1.807 0 Anodyne ref ADAARN Cc1cc(=O)oc2ccc(O)cc12 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 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 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 Nc1cnc2ccccc2c1 ZINC000000039224 30/13/23/169301323 SVNCRRZKBNSMIV-UHFFFAOYSA-N 0 144.177 AD 1.817 0 Anodyne ref ADAARN Nc1cnc2ccccc2c1 in-vitro CSc1nc(N)c(C#N)s1 ZINC000000039461 31/37/12/168313712 USUFPYSYQQCDED-UHFFFAOYSA-N 0 171.25 AD 1.319 0 Mild ref ADEARN CSc1nc(N)c(C#N)s1 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 CC(=O)Nc1ccccc1N ZINC000000039703 99/09/76/170990976 MPXAYYWSDIKNTP-UHFFFAOYSA-N 0 150.181 AD 1.227 0 Anodyne ref ADAARN CC(=O)Nc1ccccc1N 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 CC1(C)CC(=NO)CC(C)(C)N1 ZINC000000039941 92/45/93/342924593 FFUVOHCLAIYVTL-UHFFFAOYSA-N 1 170.256 AD 1.757 0 Mild ref ADEARO CC1(C)CC(=NO)CC(C)(C)[NH2+]1 CC(=O)N1C(=O)Cc2ccccc21 ZINC000000040016 25/60/91/166256091 NRWLXCRLJQEJHE-UHFFFAOYSA-N 0 175.187 AD 1.122 0 Anodyne ref ADAARN CC(=O)N1C(=O)Cc2ccccc21 O=C1CCC(c2ccccc2)=NN1 ZINC000000040047 36/94/60/169369460 KSGYMLDMYPAMFV-UHFFFAOYSA-N 0 174.203 AD 1.301 0 Anodyne ref ADAARN O=C1CCC(c2ccccc2)=NN1 COc1ccc(-c2nnc(N)o2)cc1 ZINC000000043879 24/29/51/168242951 IEJVXWOVBNWQCY-UHFFFAOYSA-N 0 191.19 AD 1.327 0 Anodyne ref ADAARN COc1ccc(-c2nnc(N)o2)cc1 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 O=C1CSc2ccccc2N1 ZINC000000050222 38/01/92/169380192 GTFMIJNXNMDHAB-UHFFFAOYSA-N 0 165.217 AD 1.731 0 Anodyne ref ADAARN O=C1CSc2ccccc2N1 Cc1cc(C)c(C(N)=O)c(Cl)n1 ZINC000000053859 92/51/20/342925120 NNBAGQPBTCYTKF-UHFFFAOYSA-N 0 184.626 AD 1.451 0 Anodyne ref ADAARN Cc1cc(C)c(C(N)=O)c(Cl)n1 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/c1cccs1 ZINC000000055258 26/91/80/351269180 UTPOWFFIBWOQRK-ONEGZZNKSA-N 0 155.178 AD 1.996 0 Bother ref ADBARN O=[N+]([O-])/C=C/c1cccs1 O=c1ccoc2ccccc12 ZINC000000057736 26/92/55/351269255 OTAFHZMPRISVEM-UHFFFAOYSA-N 0 146.145 AD 1.793 0 Anodyne ref ADAARN O=c1ccoc2ccccc12 in-man endogenous 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 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 Nc1nnc(-c2ccccc2F)s1 ZINC000000063851 31/08/59/169310859 COIYYVXYSKVNIO-UHFFFAOYSA-N 0 195.222 AD 1.926 0 Anodyne ref ADAARN Nc1nnc(-c2ccccc2F)s1 CC(=O)c1c(O)nc2ccccn12 ZINC000000064810 31/66/74/166316674 JJKWOCRVMRBLGY-UHFFFAOYSA-N 0 176.175 AD 1.242 0 Anodyne ref ADAARN CC(=O)c1c(O)nc2ccccn12 NC(=S)Nc1ccc(F)cc1 ZINC000000064840 16/62/44/169166244 BRWKXKNZRVALNZ-UHFFFAOYSA-N 0 170.212 AD 1.481 0 Anodyne ref ADAARN NC(=S)Nc1ccc(F)cc1 Cc1nc(C)c(CC(=O)O)s1 ZINC000000064846 92/54/07/342925407 VVEIGFCSKPLKGZ-UHFFFAOYSA-N -1 171.221 AD 1.387 0 Anodyne ref ADAARM Cc1nc(C)c(CC(=O)[O-])s1 Clc1ccc(-n2ccnc2)nn1 ZINC000000064998 02/10/33/169021033 VAJLJRMHTTUOFQ-UHFFFAOYSA-N 1 180.598 AD 1.316 2 Anodyne low ADAALO Clc1ccc(-n2cc[nH+]c2)nn1 Clc1ccc(-n2ccnc2)nn1 ZINC000000064998 02/10/30/169021030 VAJLJRMHTTUOFQ-UHFFFAOYSA-N 0 180.598 AD 1.316 0 Anodyne ref ADAARN Clc1ccc(-n2ccnc2)nn1 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 Cc1cccc(N2CCNCC2)c1C ZINC000000066069 17/82/82/132178282 LIKXJDINUMWKQA-UHFFFAOYSA-N 0 190.29 AD 1.713 3 Anodyne high ADAAHN Cc1cccc(N2CCNCC2)c1C Cc1cccc(N2CCNCC2)c1C ZINC000000066069 17/82/78/132178278 LIKXJDINUMWKQA-UHFFFAOYSA-N 1 190.29 AD 1.713 0 Anodyne ref ADAARO Cc1cccc(N2CC[NH2+]CC2)c1C 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=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 CC(=O)Nc1nc(C)cs1 ZINC000000074157 28/60/07/166286007 DPDJXTANWGNJOE-UHFFFAOYSA-N 0 156.21 AD 1.41 0 Anodyne ref ADAARN CC(=O)Nc1nc(C)cs1 in-vitro 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 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 O=[N+]([O-])c1ccc(Cl)c(O)c1 ZINC000000078157 26/94/03/351269403 BUMGQSCPTLELLS-UHFFFAOYSA-N 0 173.555 AD 1.954 2 Bother low ADBALN O=[N+]([O-])c1ccc(Cl)c(O)c1 in-vitro O=[N+]([O-])c1ccc(Cl)c(O)c1 ZINC000000078157 26/93/95/351269395 BUMGQSCPTLELLS-UHFFFAOYSA-N -1 173.555 AD 1.954 0 Bother ref ADBARM O=[N+]([O-])c1ccc(Cl)c([O-])c1 in-vitro 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 O=C(O)c1ccccc1[N+](=O)[O-] ZINC000000080841 92/60/83/342926083 SLAMLWHELXOEJZ-UHFFFAOYSA-N -1 167.12 AD 1.293 0 Bother ref ADBARM O=C([O-])c1ccccc1[N+](=O)[O-] in-vitro Nc1cccc(/C=C/C(=O)O)c1 ZINC000000080855 29/54/89/169295489 JNXMJSYJCFTLJB-SNAWJCMRSA-N -1 163.176 AD 1.367 0 Anodyne ref ADAARM Nc1cccc(/C=C/C(=O)[O-])c1 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-] COC(=O)c1sccc1OC ZINC000000082791 13/95/58/168139558 MWADWXJPBMFRGL-UHFFFAOYSA-N 0 172.205 AD 1.543 0 Anodyne ref ADAARN COC(=O)c1sccc1OC 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 N#C/C(=C\c1ccccc1)C(=O)O ZINC000000084158 60/05/09/263600509 CDUQMGQIHYISOP-RMKNXTFCSA-N -1 173.171 AD 1.678 0 Reactive ref ADGARM N#C/C(=C\c1ccccc1)C(=O)[O-] 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 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 O=C(O)c1ccccc1C(=O)O ZINC000000090750 92/62/74/342926274 XNGIFLGASWRNHJ-UHFFFAOYSA-N -2 166.132 AD 1.083 0 Anodyne ref ADAARL O=C([O-])c1ccccc1C(=O)[O-] in-man biogenic O=C(O)CSc1ccccn1 ZINC000000090808 34/24/30/169342430 IGJFLPNTKLFHMW-UHFFFAOYSA-N -1 169.205 AD 1.258 0 Anodyne ref ADAARM O=C([O-])CSc1ccccn1 CS(=O)(=O)c1cccs1 ZINC000000095664 29/56/43/168295643 BNYLGFINMVZZGA-UHFFFAOYSA-N 0 162.235 AD 1.152 0 Anodyne ref ADAARN CS(=O)(=O)c1cccs1 Cc1cc(C)c2ccc(N)nc2n1 ZINC000000096070 92/63/07/342926307 BOSVHBKQNJZNHK-UHFFFAOYSA-N 0 173.219 AD 1.829 0 Anodyne ref ADAARN Cc1cc(C)c2ccc(N)nc2n1 COc1cccc(/C=C/[N+](=O)[O-])c1 ZINC000000101870 26/80/18/168268018 IJBGIPFDIABTKB-AATRIKPKSA-N 0 179.175 AD 1.943 0 Bother ref ADBARN COc1cccc(/C=C/[N+](=O)[O-])c1 Nc1cccc2cccnc12 ZINC000000105176 29/75/02/169297502 WREVVZMUNPAPOV-UHFFFAOYSA-N 0 144.177 AD 1.817 0 Anodyne ref ADAARN Nc1cccc2cccnc12 in-vitro COC(=O)c1sccc1O ZINC000000105318 13/92/43/168139243 SEMVRXMFCHXUMD-UHFFFAOYSA-N -1 158.178 AD 1.24 1 Clean mid ADCAMM COC(=O)c1sccc1[O-] COC(=O)c1sccc1O ZINC000000105318 13/92/39/168139239 SEMVRXMFCHXUMD-UHFFFAOYSA-N 0 158.178 AD 1.24 0 Clean ref ADCARN COC(=O)c1sccc1O CC(C)(C)c1cc(N)ncn1 ZINC000000107953 38/40/50/166384050 GVFMWHPJTZVYIF-UHFFFAOYSA-N 0 151.213 AD 1.356 0 Anodyne ref ADAARN CC(C)(C)c1cc(N)ncn1 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 CCOC(=O)c1cc(C)[nH]c1C ZINC000000113270 36/98/12/167369812 NOCOMGOGAJYTPH-UHFFFAOYSA-N 0 167.208 AD 1.808 0 Anodyne ref ADAARN CCOC(=O)c1cc(C)[nH]c1C CC(=O)c1ccc(OCC(=O)O)cc1 ZINC000000115002 32/60/46/166326046 KMXZEXUYXUMHEQ-UHFFFAOYSA-N -1 194.186 AD 1.353 0 Anodyne ref ADAARM CC(=O)c1ccc(OCC(=O)[O-])cc1 COC(=O)c1ccsc1N ZINC000000115816 13/52/40/168135240 DGGJQLCAYQCPDD-UHFFFAOYSA-N 0 157.194 AD 1.117 0 Clean ref ADCARN COC(=O)c1ccsc1N 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 COc1cc(/C=C/[N+](=O)[O-])ccc1O ZINC000000117594 22/72/85/168227285 XVXCSPJSXIUNQJ-SNAWJCMRSA-N -1 195.174 AD 1.648 3 Anodyne high ADAAHM COc1cc(/C=C/[N+](=O)[O-])ccc1[O-] in-vivo COc1cc(/C=C/[N+](=O)[O-])ccc1O ZINC000000117594 22/72/83/168227283 XVXCSPJSXIUNQJ-SNAWJCMRSA-N 0 195.174 AD 1.648 0 Anodyne ref ADAARN COc1cc(/C=C/[N+](=O)[O-])ccc1O in-vivo O=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000000119450 27/04/79/351270479 NRZWECORTTWSEF-UHFFFAOYSA-N 0 195.13 AD 1.136 0 Bother ref ADBARN O=Cc1cc2c(cc1[N+](=O)[O-])OCO2 in-vitro NCCc1c[nH]c2ccccc12 ZINC000000120144 19/66/19/169196619 APJYDQYYACXCRM-UHFFFAOYSA-N 1 160.22 AD 1.669 0 Anodyne ref ADAARO [NH3+]CCc1c[nH]c2ccccc12 in-man endogenous 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 COc1cccc(C(=O)O)c1 ZINC000000120430 41/09/36/574410936 XHQZJYCNDZAGLW-UHFFFAOYSA-N -1 152.149 AD 1.393 0 Anodyne ref ADAARM COc1cccc(C(=O)[O-])c1 in-man endogenous 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 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-] Cc1cc(C)c2c(n1)SCC2=O ZINC000000120811 92/74/58/342927458 UNQPXCPQBYBKCL-UHFFFAOYSA-N 0 179.244 AD 1.987 2 Anodyne low ADAALN Cc1cc(C)c2c(O)csc2n1 Cc1cc(C)c2c(n1)SCC2=O ZINC000000120811 92/74/55/342927455 UNQPXCPQBYBKCL-UHFFFAOYSA-N -1 179.244 AD 1.987 0 Anodyne ref ADAARM Cc1cc(C)c2c([O-])csc2n1 CC(=O)c1sc(N)nc1C ZINC000000122671 33/52/53/166335253 PKUKCASRNJIQNU-UHFFFAOYSA-N 0 156.21 AD 1.236 0 Anodyne ref ADAARN CC(=O)c1sc(N)nc1C CC(=O)N(C)c1ccccc1 ZINC000000126247 25/23/11/166252311 LMTGCJANOQOGPI-UHFFFAOYSA-N 0 149.193 AD 1.669 0 Anodyne ref ADAARN CC(=O)N(C)c1ccccc1 CC(=O)Nc1ccccc1F ZINC000000126905 92/72/40/342927240 AUZPZBPZWHEIDY-UHFFFAOYSA-N 0 153.156 AD 1.784 0 Anodyne ref ADAARN CC(=O)Nc1ccccc1F 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 Oc1cc(-c2ccccc2)[nH]n1 ZINC000000133300 92/78/16/342927816 YLHCQNBWOZXHIR-UHFFFAOYSA-N -1 160.176 AD 1.782 1 Anodyne mid ADAAMM O=c1cc(-c2ccccc2)[n-][nH]1 Oc1cc(-c2ccccc2)[nH]n1 ZINC000000133300 92/78/13/342927813 YLHCQNBWOZXHIR-UHFFFAOYSA-N 0 160.176 AD 1.782 0 Anodyne ref ADAARN O=c1cc(-c2ccccc2)[nH][nH]1 COC(=O)c1ccc(NC(C)=O)cc1 ZINC000000134409 13/24/40/168132440 QKWTXJSLAZKYGV-UHFFFAOYSA-N 0 193.202 AD 1.432 0 Anodyne ref ADAARN COC(=O)c1ccc(NC(C)=O)cc1 C[C@H](O)c1nc2ccccc2[nH]1 ZINC000000141114 92/82/13/342928213 XZHWEHOSQYNGOL-LURJTMIESA-N 0 162.192 AD 1.616 0 Anodyne ref ADAARN C[C@H](O)c1nc2ccccc2[nH]1