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 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 COC(=O)CCN1CCCCC1 ZINC000000050803 08/71/65/168087165 ANAJGIRVGQSWEN-UHFFFAOYSA-N 1 171.24 AD 1.035 0 Anodyne ref ADAARO COC(=O)CC[NH+]1CCCCC1 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 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 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 Nc1ccn(-c2ccccc2)n1 ZINC000000068824 30/01/32/169300132 BQQFSUKXGGGGLV-UHFFFAOYSA-N 0 159.192 AD 1.454 0 Anodyne ref ADAARN Nc1ccn(-c2ccccc2)n1 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 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 COc1ccc(C(=O)CC#N)cc1 ZINC000000095600 24/42/10/168244210 IKEPUFCALLUUBC-UHFFFAOYSA-N 0 175.187 AD 1.792 0 Mild ref ADEARN COc1ccc(C(=O)CC#N)cc1 CCOC(=O)CCN1CCCCC1 ZINC000000119836 33/04/43/167330443 MPAWVDTVWPPKJQ-UHFFFAOYSA-N 0 185.267 AD 1.426 3 Anodyne high ADAAHN CCOC(=O)CCN1CCCCC1 CCOC(=O)CCN1CCCCC1 ZINC000000119836 33/04/37/167330437 MPAWVDTVWPPKJQ-UHFFFAOYSA-N 1 185.267 AD 1.426 0 Anodyne ref ADAARO CCOC(=O)CC[NH+]1CCCCC1 CCOC(=O)c1csc(C)n1 ZINC000000120878 37/60/68/167376068 QWWPUBQHZFHZSF-UHFFFAOYSA-N 0 171.221 AD 1.628 0 Anodyne ref ADAARN CCOC(=O)c1csc(C)n1 Cc1c(CCN)c2ccccc2n1C ZINC000000129265 92/78/91/342927891 KBEZJUQXXJDBDZ-UHFFFAOYSA-N 1 188.274 AD 1.988 0 Anodyne ref ADAARO Cc1c(CC[NH3+])c2ccccc2n1C Cc1[nH]c2ccccc2c1CCN ZINC000000140764 92/82/62/342928262 CPVSLHQIPGTMLH-UHFFFAOYSA-N 1 174.247 AD 1.978 0 Anodyne ref ADAARO Cc1[nH]c2ccccc2c1CC[NH3+] in-vitro 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 C[C@@H](O)c1nc2ccccc2[nH]1 ZINC000000141117 27/06/04/351270604 XZHWEHOSQYNGOL-ZCFIWIBFSA-N 0 162.192 AD 1.616 0 Anodyne ref ADAARN C[C@@H](O)c1nc2ccccc2[nH]1 NNc1ccccc1F ZINC000000153109 23/82/69/169238269 PENWGQNPFRRVQI-UHFFFAOYSA-N 0 126.134 AD 1.111 0 Anodyne ref ADAARN NNc1ccccc1F OCCn1cnc2ccccc21 ZINC000000154684 27/15/20/351271520 DJRLXHBFATVHJX-UHFFFAOYSA-N 0 162.192 AD 1.029 0 Anodyne ref ADAARN OCCn1cnc2ccccc21 Cc1nc(C(=O)O)cs1 ZINC000000158613 92/97/90/342929790 ZHDRDZMTEOIWSX-UHFFFAOYSA-N -1 143.167 AD 1.15 0 Anodyne ref ADAARM Cc1nc(C(=O)[O-])cs1 CC(=O)c1nc2ccccc2[nH]1 ZINC000000260175 33/60/94/166336094 UYFMRVDIXXOWLR-UHFFFAOYSA-N 0 160.176 AD 1.765 0 Anodyne ref ADAARN CC(=O)c1nc2ccccc2[nH]1 COc1ccc(NCC(=O)O)cc1 ZINC000000269336 25/53/15/168255315 NJVJSULZTHOJGT-UHFFFAOYSA-N 0 181.191 AD 1.192 2 Anodyne low ADAALN COc1ccc([NH2+]CC(=O)[O-])cc1 COc1ccc(NCC(=O)O)cc1 ZINC000000269336 25/53/13/168255313 NJVJSULZTHOJGT-UHFFFAOYSA-N -1 181.191 AD 1.192 0 Anodyne ref ADAARM COc1ccc(NCC(=O)[O-])cc1 CN(C)c1ccc(Cl)nn1 ZINC000000380119 93/51/56/342935156 APSLTSHWUCNYLS-UHFFFAOYSA-N 0 157.604 AD 1.196 0 Anodyne ref ADAARN CN(C)c1ccc(Cl)nn1 in-vitro CC(C)(C)c1cc(N)no1 ZINC000000390892 38/40/52/166384052 GGXGVZJHUKEJHO-UHFFFAOYSA-N 0 140.186 AD 1.554 0 Anodyne ref ADAARN CC(C)(C)c1cc(N)no1 NNc1cc(F)cc(F)c1 ZINC000000404219 23/75/11/169237511 WSTOVLQLTOEWSI-UHFFFAOYSA-N 0 144.124 AD 1.25 0 Anodyne ref ADAARN NNc1cc(F)cc(F)c1 Nc1nc(-c2ccncc2)cs1 ZINC000000521323 30/50/64/169305064 CUSJGENRTWNHPV-UHFFFAOYSA-N 0 177.232 AD 1.787 0 Anodyne ref ADAARN Nc1nc(-c2ccncc2)cs1 in-vitro O=C1CC(=O)OC2(CCCCC2)O1 ZINC000000532537 36/87/10/169368710 IREXLBOGQIUZBO-UHFFFAOYSA-N 0 184.191 AD 1.137 0 Anodyne ref ADAARN O=C1CC(=O)OC2(CCCCC2)O1 Nc1nc(-c2ccccn2)cs1 ZINC000000813401 30/45/11/169304511 BLKHMTAXNXLDJP-UHFFFAOYSA-N 0 177.232 AD 1.787 0 Anodyne ref ADAARN Nc1nc(-c2ccccn2)cs1 Nc1nc(-c2cccnc2)cs1 ZINC000000813405 30/45/70/169304570 XOHZQGAYUHOJPR-UHFFFAOYSA-N 0 177.232 AD 1.787 0 Anodyne ref ADAARN Nc1nc(-c2cccnc2)cs1 CCOC(=O)c1nc[nH]c1Cl ZINC000001414334 37/90/15/167379015 FHMKYTDEGLFVSL-UHFFFAOYSA-N 0 174.587 AD 1.24 2 Anodyne low ADAALN CCOC(=O)c1nc[nH]c1Cl CCOC(=O)c1nc[nH]c1Cl ZINC000001414334 37/90/13/167379013 FHMKYTDEGLFVSL-UHFFFAOYSA-N -1 174.587 AD 1.24 1 Anodyne mid ADAAMM CCOC(=O)c1nc[n-]c1Cl CCOC(=O)c1nc[nH]c1Cl ZINC000001414334 37/90/10/167379010 FHMKYTDEGLFVSL-UHFFFAOYSA-N -1 174.587 AD 1.24 1 Anodyne mid ADAAMM CCOC(=O)c1[n-]cnc1Cl CCOC(=O)c1nc[nH]c1Cl ZINC000001414334 37/90/06/167379006 FHMKYTDEGLFVSL-UHFFFAOYSA-N 0 174.587 AD 1.24 0 Anodyne ref ADAARN CCOC(=O)c1[nH]cnc1Cl Nc1nnc(N2CCCCC2)s1 ZINC000001418495 31/07/01/169310701 ULKCIZIQEBWQFJ-UHFFFAOYSA-N 0 184.268 AD 1.111 0 Anodyne ref ADAARN Nc1nnc(N2CCCCC2)s1 Cc1cc(C)nc(Cl)n1 ZINC000001529072 94/61/90/342946190 RZVPFDOTMFYQHR-UHFFFAOYSA-N 0 142.589 AD 1.747 0 Anodyne ref ADAARN Cc1cc(C)nc(Cl)n1 O=C1CCCC[C@H]1C(=O)C(F)(F)F ZINC000001675546 37/14/88/169371488 YDFLGIXUFCIELL-RXMQYKEDSA-N 0 194.152 AD 1.877 1 Anodyne mid ADAAMN O=C1CCCC[C@H]1C(=O)C(F)(F)F O=C1CCCC[C@H]1C(=O)C(F)(F)F ZINC000001675546 37/14/87/169371487 YDFLGIXUFCIELL-RXMQYKEDSA-N 0 194.152 AD 1.877 1 Anodyne mid ADAAMN O=C1CCCCC1C(=O)C(F)(F)F O=C1CCCC[C@H]1C(=O)C(F)(F)F ZINC000001675546 37/14/85/169371485 YDFLGIXUFCIELL-RXMQYKEDSA-N -1 194.152 AD 1.877 0 Anodyne ref ADAARM O=C1CCCCC1=C([O-])C(F)(F)F O=C(O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000001706166 35/77/81/169357781 BOJWTAQWPVBIPG-UHFFFAOYSA-N -1 185.11 AD 1.432 0 Bother ref ADBARM O=C([O-])c1ccc(F)c([N+](=O)[O-])c1 in-vitro Nc1cc(C(=O)O)ccc1F ZINC000001715589 28/49/68/169284968 WFSPEVFSRUTRCN-UHFFFAOYSA-N -1 155.128 AD 1.106 0 Anodyne ref ADAARM Nc1cc(C(=O)[O-])ccc1F CC(C)CSc1n[nH]c(N)n1 ZINC000001939758 30/03/33/351300333 QRRACGCDDYGSMN-UHFFFAOYSA-N 0 172.257 AD 1.135 0 Anodyne ref ADABRN CC(C)CSc1nc(N)n[nH]1 NC(=S)CC(=O)Nc1ccccc1 ZINC000002001314 00/37/53/171003753 DDBQKNUNQJKLNS-UHFFFAOYSA-N 0 194.259 AD 1.301 0 Anodyne ref ADAARN NC(=S)CC(=O)Nc1ccccc1 N#Cc1ccc(C(=O)O)c(F)c1 ZINC000002243315 11/94/81/169119481 KEJMSTJTAWACNI-UHFFFAOYSA-N -1 165.123 AD 1.396 0 Mild ref ADEARM N#Cc1ccc(C(=O)[O-])c(F)c1 O=[N+]([O-])c1ccc(Cl)nc1 ZINC000002564034 31/19/36/351311936 BAZVFQBTJPBRTJ-UHFFFAOYSA-N 0 158.544 AD 1.643 0 Bother ref ADBARN O=[N+]([O-])c1ccc(Cl)nc1 N#CCC(=O)c1ccc(F)cc1 ZINC000002566993 00/76/49/171007649 LOJBBLDAJBJVBZ-UHFFFAOYSA-N -1 163.151 AD 1.922 3 Mild high ADEAHM N#CC=C([O-])c1ccc(F)cc1 N#CCC(=O)c1ccc(F)cc1 ZINC000002566993 00/76/46/171007646 LOJBBLDAJBJVBZ-UHFFFAOYSA-N 0 163.151 AD 1.922 0 Mild ref ADEARN N#CCC(=O)c1ccc(F)cc1 Cc1ccc2nc(NC(=N)N)[nH]c2c1 ZINC000003170383 98/13/40/342981340 NFVKSWJIGKATLV-UHFFFAOYSA-N 1 189.222 AD 1.177 1 Anodyne mid ADAAMO Cc1ccc2nc(NC(N)=[NH2+])[nH]c2c1 Cc1ccc2nc(NC(=N)N)[nH]c2c1 ZINC000003170383 98/13/36/342981336 NFVKSWJIGKATLV-UHFFFAOYSA-N 1 189.222 AD 1.177 0 Anodyne ref ADAARO Cc1ccc2[nH]c(NC(N)=[NH2+])nc2c1 COc1cc2c(cc1O)CCN[C@H]2C ZINC000003683317 24/08/11/168240811 YTPRLBGPGZHUPD-ZETCQYMHSA-N 0 193.246 AD 1.607 3 Anodyne high ADAAHN COc1cc2c(cc1O)CCN[C@H]2C in-man endogenous COc1cc2c(cc1O)CCN[C@H]2C ZINC000003683317 24/08/09/168240809 YTPRLBGPGZHUPD-ZETCQYMHSA-N 1 193.246 AD 1.607 0 Anodyne ref ADAARO COc1cc2c(cc1O)CC[NH2+][C@H]2C in-man endogenous COc1cc2c(cc1O)CCN[C@@H]2C ZINC000003683318 24/05/00/168240500 YTPRLBGPGZHUPD-SSDOTTSWSA-N 0 193.246 AD 1.607 3 Anodyne high ADAAHN COc1cc2c(cc1O)CCN[C@@H]2C in-vitro COc1cc2c(cc1O)CCN[C@@H]2C ZINC000003683318 24/04/97/168240497 YTPRLBGPGZHUPD-SSDOTTSWSA-N 1 193.246 AD 1.607 0 Anodyne ref ADAARO COc1cc2c(cc1O)CC[NH2+][C@@H]2C in-vitro OC[C@@H]1CCCN2CCCC[C@H]12 ZINC000003881368 32/28/39/351322839 HDVAWXXJVMJBAR-VHSXEESVSA-N 1 169.268 AD 1.243 1 Anodyne mid ADAAMO OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 in-vitro biogenic OC[C@@H]1CCCN2CCCC[C@H]12 ZINC000003881368 32/28/36/351322836 HDVAWXXJVMJBAR-VHSXEESVSA-N 1 169.268 AD 1.243 0 Anodyne ref ADAARO OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 in-vitro biogenic O=C1C[C@@H](C(=O)O)C2(CCCCC2)O1 ZINC000003881505 38/09/57/169380957 ZTXZIBLPLHQZAQ-ZETCQYMHSA-N -1 198.218 AD 1.337 0 Anodyne ref ADAARM O=C1C[C@@H](C(=O)[O-])C2(CCCCC2)O1 O=C1C[C@H](C(=O)O)C2(CCCCC2)O1 ZINC000003881506 38/24/46/169382446 ZTXZIBLPLHQZAQ-SSDOTTSWSA-N -1 198.218 AD 1.337 0 Anodyne ref ADAARM O=C1C[C@H](C(=O)[O-])C2(CCCCC2)O1 O=C(O)c1cc(-c2ccccc2)[nH]n1 ZINC000003888534 35/57/81/169355781 QBPUOAJBMXXBNU-UHFFFAOYSA-N -1 188.186 AD 1.775 0 Anodyne ref ADAARM O=C([O-])c1cc(-c2ccccc2)[nH]n1 Cc1cc(C)nc(SCCO)n1 ZINC000003900931 28/75/87/375287587 DSRGZRHOYJEVPF-UHFFFAOYSA-N 0 184.264 AD 1.178 0 Anodyne ref ADAARN Cc1cc(C)nc(SCCO)n1 in-vitro C[C@@H]1CCCCN1c1nnc(N)s1 ZINC000003913697 32/34/18/351323418 SUEKEBZZJTVYHM-ZCFIWIBFSA-N 0 198.295 AD 1.499 0 Anodyne ref ADAARN C[C@@H]1CCCCN1c1nnc(N)s1 C[C@H]1CCCCN1c1nnc(N)s1 ZINC000003913698 98/60/98/342986098 SUEKEBZZJTVYHM-LURJTMIESA-N 0 198.295 AD 1.499 0 Anodyne ref ADAARN C[C@H]1CCCCN1c1nnc(N)s1 Cc1ccc2oc(N=C(N)N)nc2c1 ZINC000004178642 98/81/02/342988102 GNJXROFFRNCGLI-UHFFFAOYSA-N 1 190.206 AD 1.041 1 Mild mid ADEAMO Cc1ccc2oc(NC(N)=[NH2+])nc2c1 Cc1ccc2oc(N=C(N)N)nc2c1 ZINC000004178642 98/80/98/342988098 GNJXROFFRNCGLI-UHFFFAOYSA-N 0 190.206 AD 1.041 0 Mild ref ADEARN Cc1ccc2oc(NC(=N)N)nc2c1 C/C(=N\OCC(=O)O)c1cccs1 ZINC000004298616 05/70/56/166057056 OMCSQJVGJMCOKB-RMKNXTFCSA-N -1 199.231 AD 1.573 0 Mild ref ADEARM C/C(=N\OCC(=O)[O-])c1cccs1 NC[C@@H]1CCCN2CCCC[C@H]12 ZINC000004577241 20/81/04/169208104 WSBDCEJEINRUML-VHSXEESVSA-N 1 168.284 AD 1.21 3 Anodyne high ADAAHO [NH3+]C[C@@H]1CCCN2CCCC[C@H]12 NC[C@@H]1CCCN2CCCC[C@H]12 ZINC000004577241 20/81/02/169208102 WSBDCEJEINRUML-VHSXEESVSA-N 2 168.284 AD 1.21 1 Anodyne mid ADAAMP [NH3+]C[C@@H]1CCC[N@H+]2CCCC[C@H]12 NC[C@@H]1CCCN2CCCC[C@H]12 ZINC000004577241 20/81/01/169208101 WSBDCEJEINRUML-VHSXEESVSA-N 2 168.284 AD 1.21 0 Anodyne ref ADAARP [NH3+]C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 Nc1ccc2nc[nH]c2c1 ZINC000004692941 29/56/31/169295631 WFRXSXUDWCVSPI-UHFFFAOYSA-N 1 133.154 AD 1.145 1 Anodyne mid ADAAMO Nc1ccc2[nH]c[nH+]c2c1 Nc1ccc2nc[nH]c2c1 ZINC000004692941 29/56/30/169295630 WFRXSXUDWCVSPI-UHFFFAOYSA-N 0 133.154 AD 1.145 1 Anodyne mid ADAAMN Nc1ccc2nc[nH]c2c1 Nc1ccc2nc[nH]c2c1 ZINC000004692941 29/56/28/169295628 WFRXSXUDWCVSPI-UHFFFAOYSA-N 0 133.154 AD 1.145 0 Anodyne ref ADAARN Nc1ccc2[nH]cnc2c1 O=[N+]([O-])c1nc[nH]c1Br ZINC000004714979 01/42/17/171014217 KSEFBYAEHWXHLM-UHFFFAOYSA-N -1 191.972 AD 1.08 3 Bother high ADBAHM O=[N+]([O-])c1nc[n-]c1Br O=[N+]([O-])c1nc[nH]c1Br ZINC000004714979 01/42/16/171014216 KSEFBYAEHWXHLM-UHFFFAOYSA-N -1 191.972 AD 1.08 3 Bother high ADBAHM O=[N+]([O-])c1[n-]cnc1Br O=[N+]([O-])c1nc[nH]c1Br ZINC000004714979 01/42/15/171014215 KSEFBYAEHWXHLM-UHFFFAOYSA-N 0 191.972 AD 1.08 0 Bother ref ADBARN O=[N+]([O-])c1nc[nH]c1Br Nc1nc2cc(Cl)ccc2[nH]1 ZINC000005425419 30/71/81/169307181 PDOCNPCPPLPXRV-UHFFFAOYSA-N 0 167.599 AD 1.798 3 Anodyne high ADAAHN Nc1nc2ccc(Cl)cc2[nH]1 in-vitro Nc1nc2cc(Cl)ccc2[nH]1 ZINC000005425419 30/71/79/169307179 PDOCNPCPPLPXRV-UHFFFAOYSA-N 0 167.599 AD 1.798 1 Anodyne mid ADAAMN Nc1nc2cc(Cl)ccc2[nH]1 in-vitro Nc1nc2cc(Cl)ccc2[nH]1 ZINC000005425419 30/71/78/169307178 PDOCNPCPPLPXRV-UHFFFAOYSA-N 1 167.599 AD 1.798 1 Anodyne mid ADAAMO Nc1[nH]c2cc(Cl)ccc2[nH+]1 in-vitro Nc1nc2cc(Cl)ccc2[nH]1 ZINC000005425419 30/71/76/169307176 PDOCNPCPPLPXRV-UHFFFAOYSA-N 1 167.599 AD 1.798 0 Anodyne ref ADAARO Nc1[nH]c2ccc(Cl)cc2[nH+]1 in-vitro COC(=O)CCn1nc(C)cc1C ZINC000009189805 08/91/68/168089168 QFALMQGMKGACLP-UHFFFAOYSA-N 0 182.223 AD 1.063 0 Anodyne ref ADAARN COC(=O)CCn1nc(C)cc1C CCOc1ccc2[nH]c(=O)[nH]c2c1 ZINC000011691480 36/10/15/351361015 NWUXEFLAKIZIGO-UHFFFAOYSA-N 0 178.191 AD 1.255 0 Anodyne ref ADAARN CCOc1ccc2[nH]c(=O)[nH]c2c1 N#CNc1nccs1 ZINC000013638831 10/68/45/169106845 ABXAUSJQJHBSKN-UHFFFAOYSA-N 0 125.156 AD 1.036 0 Anodyne ref ADABRN N#CN=c1[nH]ccs1 Cc1cc2nc(N)[nH]c2cc1C ZINC000017025187 04/55/83/343045583 YPFQISHSXCFZMU-UHFFFAOYSA-N 0 161.208 AD 1.762 3 Anodyne high ADAAHN Cc1cc2nc(N)[nH]c2cc1C in-vitro Cc1cc2nc(N)[nH]c2cc1C ZINC000017025187 04/55/81/343045581 YPFQISHSXCFZMU-UHFFFAOYSA-N 0 161.208 AD 1.762 0 Anodyne ref ADAARN Cc1cc2[nH]c(N)[nH+]c2cc1C in-vitro Sc1n[nH]c(-c2ccccc2)n1 ZINC000018128984 03/27/26/171032726 JRLMMJNORORYPO-UHFFFAOYSA-N -1 177.232 AD 1.76 3 Anodyne high ADAAHM S=c1[n-]c(-c2ccccc2)n[nH]1 Sc1n[nH]c(-c2ccccc2)n1 ZINC000018128984 03/27/22/171032722 JRLMMJNORORYPO-UHFFFAOYSA-N -1 177.232 AD 1.76 1 Anodyne mid ADAAMM S=c1[n-]nc(-c2ccccc2)[nH]1 Sc1n[nH]c(-c2ccccc2)n1 ZINC000018128984 03/27/19/171032719 JRLMMJNORORYPO-UHFFFAOYSA-N 0 177.232 AD 1.76 0 Anodyne ref ADAARN S=c1[nH]nc(-c2ccccc2)[nH]1 COC(=O)/C(O)=C/C(=O)c1ccco1 ZINC000018161792 07/61/53/168076153 ZUXWAJGYRUSISS-ALCCZGGFSA-N 0 196.158 AD 1.077 0 Mild ref ADEARN COC(=O)C(O)=CC(=O)c1ccco1 O[C@@H]1CCN2Cc3ccccc3N=C12 ZINC000018286095 44/53/18/169445318 YIICVSCAKJMMDJ-SNVBAGLBSA-N 0 188.23 AD 1.297 3 Anodyne high ADAAHN O[C@@H]1CCN2Cc3ccccc3N=C12 in-vitro biogenic O[C@@H]1CCN2Cc3ccccc3N=C12 ZINC000018286095 44/53/16/169445316 YIICVSCAKJMMDJ-SNVBAGLBSA-N 1 188.23 AD 1.297 0 Anodyne ref ADAARO O[C@@H]1CCN2Cc3ccccc3[NH+]=C12 in-vitro biogenic NCC[C@@H]1CCCN2CCCC[C@H]12 ZINC000019089438 19/46/08/169194608 XQCAESFHFWSFTC-WDEREUQCSA-N 2 182.311 AD 1.6 1 Anodyne mid ADAAMP [NH3+]CC[C@@H]1CCC[N@H+]2CCCC[C@H]12 NCC[C@@H]1CCCN2CCCC[C@H]12 ZINC000019089438 19/46/06/169194606 XQCAESFHFWSFTC-WDEREUQCSA-N 2 182.311 AD 1.6 0 Anodyne ref ADAARP [NH3+]CC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 NC(N)=Nc1nc2ccccc2s1 ZINC000019595252 16/75/66/169167566 QMHWARSFUCGBJK-UHFFFAOYSA-N 0 192.247 AD 1.201 3 Mild high ADEAHN N=C(N)Nc1nc2ccccc2s1 NC(N)=Nc1nc2ccccc2s1 ZINC000019595252 16/75/62/169167562 QMHWARSFUCGBJK-UHFFFAOYSA-N 1 192.247 AD 1.201 2 Mild low ADEALO NC(=[NH2+])Nc1nc2ccccc2s1 CCOC(=O)c1nnsc1Cl ZINC000022130229 37/90/18/167379018 HAVYOWGRDJFONW-UHFFFAOYSA-N 0 192.627 AD 1.368 0 Anodyne ref ADAARN CCOC(=O)c1nnsc1Cl CCOc1ccc2[nH]c(N)nc2c1 ZINC000022130319 41/23/50/351412350 NZUORMKRSZZVPM-UHFFFAOYSA-N 0 177.207 AD 1.544 3 Anodyne high ADAAHN CCOc1ccc2[nH]c(N)nc2c1 CCOc1ccc2[nH]c(N)nc2c1 ZINC000022130319 41/23/46/351412346 NZUORMKRSZZVPM-UHFFFAOYSA-N 1 177.207 AD 1.544 1 Anodyne mid ADAAMO CCOc1ccc2[nH+]c(N)[nH]c2c1 CCOc1ccc2[nH]c(N)nc2c1 ZINC000022130319 41/23/32/351412332 NZUORMKRSZZVPM-UHFFFAOYSA-N 1 177.207 AD 1.544 0 Anodyne ref ADAARO CCOc1ccc2[nH]c(N)[nH+]c2c1 NC(=S)CC(=O)Oc1ccccc1 ZINC000033373362 05/04/18/171050418 YNDJSEMRPFZRAJ-UHFFFAOYSA-N 0 195.243 AD 1.268 0 Anodyne ref ADABRN NC(=S)CC(=O)Oc1ccccc1