Oc1cccc2cccnc12 ZINC000000008492 26/79/40/351267940 MCJGNVYPOGVAJF-UHFFFAOYSA-N 0 145.161 AD 1.94 0 Anodyne ref ADAARN Oc1cccc2cccnc12 fda metabolite C1COC(NC(C2CC2)C2CC2)=N1 ZINC000000009708 92/41/28/342924128 CQXADFVORZEARL-UHFFFAOYSA-N 1 180.251 AD 1.151 1 Anodyne mid ADAAMO C1COC(NC(C2CC2)C2CC2)=[NH+]1 world C1COC(NC(C2CC2)C2CC2)=N1 ZINC000000009708 92/41/26/342924126 CQXADFVORZEARL-UHFFFAOYSA-N 0 180.251 AD 1.151 0 Anodyne ref ADAARN C1COC(NC(C2CC2)C2CC2)=N1 world N#Cc1cc2ccc(O)cc2oc1=O ZINC000000058014 11/84/82/169118482 IJQYTHQDUDCJEQ-UHFFFAOYSA-N 0 187.154 AD 1.37 1 Mild mid ADEAMN N#Cc1cc2ccc(O)cc2oc1=O in-vitro biogenic N#Cc1cc2ccc(O)cc2oc1=O ZINC000000058014 11/84/79/169118479 IJQYTHQDUDCJEQ-UHFFFAOYSA-N 0 187.154 AD 1.37 0 Mild ref ADEARN N#Cc1cc2ccc([O-])cc2oc1=O in-vitro biogenic 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 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)cc1[N+](=O)[O-] ZINC000000080724 24/96/60/168249660 YTCRQCGRYCKYNO-UHFFFAOYSA-N 0 181.147 AD 1.416 0 Bother ref ADBARN COc1ccc(C=O)cc1[N+](=O)[O-] 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 N=C(N)c1ccc(C(F)(F)F)cc1 ZINC000000118910 13/87/23/169138723 XFLGYXVBXUAGQV-UHFFFAOYSA-N 1 188.152 AD 1.989 0 Anodyne ref ADAARO NC(=[NH2+])c1ccc(C(F)(F)F)cc1 in-vitro CC(=O)Nc1ccc(C#N)cc1 ZINC000000127805 21/52/25/171215225 UFKRTEWFEYWIHD-UHFFFAOYSA-N 0 160.176 AD 1.517 0 Mild ref ADEARN CC(=O)Nc1ccc(C#N)cc1 O=C(CO)c1ccc(F)cc1 ZINC000000146326 32/21/12/169322112 CCNZMIDUTPQMIK-UHFFFAOYSA-N 0 154.14 AD 1.001 0 Anodyne ref ADAARN O=C(CO)c1ccc(F)cc1 CCOC(=O)CCc1ccc(O)cc1 ZINC000000152538 33/37/90/167333790 UFMFPPAZUJDUMY-UHFFFAOYSA-N 0 194.23 AD 1.888 0 Anodyne ref ADAARN CCOC(=O)CCc1ccc(O)cc1 COc1ccc(Cl)nn1 ZINC000000152973 25/28/50/168252850 XBJLKXOOHLLTPG-UHFFFAOYSA-N 0 144.561 AD 1.139 0 Anodyne ref ADAARN COc1ccc(Cl)nn1 Nc1nccc2ccccc12 ZINC000000154817 30/89/95/169308995 OSILBMSORKFRTB-UHFFFAOYSA-N 1 144.177 AD 1.817 1 Anodyne mid ADAAMO Nc1[nH+]ccc2ccccc12 in-vitro Nc1nccc2ccccc12 ZINC000000154817 30/89/93/169308993 OSILBMSORKFRTB-UHFFFAOYSA-N 0 144.177 AD 1.817 0 Anodyne ref ADAARN Nc1nccc2ccccc12 in-vitro NOCc1ccccc1 ZINC000000155377 24/02/76/169240276 XYEOALKITRFCJJ-UHFFFAOYSA-N 0 123.155 AD 1.077 0 Anodyne ref ADAARN NOCc1ccccc1 in-vitro COc1nccnc1C(C)C ZINC000000156526 28/84/89/168288489 NTOPKICPEQUPPH-UHFFFAOYSA-N 0 152.197 AD 1.609 0 Anodyne ref ADAARN COc1nccnc1C(C)C in-man endogenous COc1ccc(N2CCNCC2)cc1 ZINC000000157604 70/43/37/536704337 MRDGZSKYFPGAKP-UHFFFAOYSA-N 0 192.262 AD 1.105 3 Clean high ADCAHN COc1ccc(N2CCNCC2)cc1 in-vitro COc1ccc(N2CCNCC2)cc1 ZINC000000157604 70/43/22/536704322 MRDGZSKYFPGAKP-UHFFFAOYSA-N 1 192.262 AD 1.105 0 Clean ref ADCARO COc1ccc(N2CC[NH2+]CC2)cc1 in-vitro CC(=O)Nc1ccc(O)c(C(C)=O)c1 ZINC000000157833 28/43/63/166284363 DIQSYMRVTOVKQT-UHFFFAOYSA-N 0 193.202 AD 1.553 0 Anodyne ref ADAARN CC(=O)Nc1ccc(O)c(C(C)=O)c1 COc1ccc2c(=O)ccoc2c1 ZINC000000158055 92/94/36/342929436 ZIPLCYUNFCYCCT-UHFFFAOYSA-N 0 176.171 AD 1.802 0 Anodyne ref ADAARN COc1ccc2c(=O)ccoc2c1 O=C(N1CCCC1)N1CCCC1 ZINC000000158258 32/51/64/169325164 HPTQKSXAQBHFKL-UHFFFAOYSA-N 0 168.24 AD 1.298 0 Anodyne ref ADAARN O=C(N1CCCC1)N1CCCC1 Cc1nn(C)c(Cl)c1C=O ZINC000000159843 92/97/42/342929742 SZRSMNYUEXXEBL-UHFFFAOYSA-N 0 158.588 AD 1.194 0 Anodyne ref ADAARN Cc1nn(C)c(Cl)c1C=O c1cnc2nccnc2c1 ZINC000000160376 27/24/65/351272465 YEYHFKBVNARCNE-UHFFFAOYSA-N 0 131.138 AD 1.025 0 Anodyne ref ADAARN c1cnc2nccnc2c1 N#Cc1nccnc1Cl ZINC000000161160 93/00/13/342930013 SDLFAEGTVBPHBK-UHFFFAOYSA-N 0 139.545 AD 1.002 0 Mild ref ADEARN N#Cc1nccnc1Cl Nc1cccc2nsnc12 ZINC000000161237 29/77/43/169297743 DRLGIZIAMHIQHL-UHFFFAOYSA-N 0 151.194 AD 1.274 0 Anodyne ref ADAARN Nc1cccc2nsnc12 in-vitro O=C1OCc2ccc([N+](=O)[O-])cc21 ZINC000000161476 39/22/05/169392205 RNWGZXAHUPFXLL-UHFFFAOYSA-N 0 179.131 AD 1.265 0 Bother ref ADBARN O=C1OCc2ccc([N+](=O)[O-])cc21 NC(=S)c1cccs1 ZINC000000166060 93/07/53/342930753 HDXYHAPUCGQOBX-UHFFFAOYSA-N 0 143.236 AD 1.382 0 Anodyne ref ADAARN NC(=S)c1cccs1 CC1(C)CC(=O)C(C)(C)O1 ZINC000000166099 66/80/36/166668036 HWFLEGUPVIFSJN-UHFFFAOYSA-N 0 142.198 AD 1.533 0 Anodyne ref ADAARN CC1(C)CC(=O)C(C)(C)O1 O=[N+]([O-])c1ccc2ncoc2c1 ZINC000000168375 27/34/28/351273428 NNESGHWUVLNAML-UHFFFAOYSA-N 0 164.12 AD 1.736 0 Bother ref ADBARN O=[N+]([O-])c1ccc2ncoc2c1 NOCc1ccccc1F ZINC000000168989 24/01/67/169240167 OUHKQMQWIDUZDW-UHFFFAOYSA-N 0 141.145 AD 1.216 0 Anodyne ref ADAARN NOCc1ccccc1F Nc1ccc(Cn2cccn2)cc1 ZINC000000170354 93/12/57/342931257 ISRYTHBRUSOVAB-UHFFFAOYSA-N 0 173.219 AD 1.514 0 Clean ref ADCARN Nc1ccc(Cn2cccn2)cc1 O=C(O)[C@@H](O)c1ccc(Cl)cc1 ZINC000000281398 34/61/99/169346199 BWSFWXSSALIZAU-ZETCQYMHSA-N -1 186.594 AD 1.458 0 Anodyne ref ADAARM O=C([O-])[C@@H](O)c1ccc(Cl)cc1 O=C(O)[C@H](O)c1ccc(Cl)cc1 ZINC000000281400 35/08/61/169350861 BWSFWXSSALIZAU-SSDOTTSWSA-N -1 186.594 AD 1.458 0 Anodyne ref ADAARM O=C([O-])[C@H](O)c1ccc(Cl)cc1 C[C@@H](C=O)Cc1ccc2c(c1)OCO2 ZINC000000286584 33/23/99/168332399 BOPPSUHPZARXTH-MRVPVSSYSA-N 0 192.214 AD 1.793 0 Mild ref ADEARN C[C@@H](C=O)Cc1ccc2c(c1)OCO2 CN(C)CCOC(=O)c1ccccc1 ZINC000000301115 93/33/11/342933311 KJSGODDTWRXQRH-UHFFFAOYSA-N 0 193.246 AD 1.405 3 Anodyne high ADAAHN CN(C)CCOC(=O)c1ccccc1 CN(C)CCOC(=O)c1ccccc1 ZINC000000301115 93/33/10/342933310 KJSGODDTWRXQRH-UHFFFAOYSA-N 1 193.246 AD 1.405 0 Anodyne ref ADAARO C[NH+](C)CCOC(=O)c1ccccc1 CC(=O)Nc1cc(C)ccn1 ZINC000000331098 93/36/38/342933638 QGZHGSGLCZEGHA-UHFFFAOYSA-N 0 150.181 AD 1.348 0 Anodyne ref ADAARN CC(=O)Nc1cc(C)ccn1 N#Cc1ncccc1Br ZINC000000331841 93/36/20/342933620 HCOPIUVJCIZALB-UHFFFAOYSA-N 0 183.008 AD 1.716 0 Mild ref ADEARN N#Cc1ncccc1Br in-vitro O=C(O)c1cnccc1Cl ZINC000000332947 36/07/75/169360775 IMRGVWZLCZERSQ-UHFFFAOYSA-N -1 157.556 AD 1.433 0 Anodyne ref ADAARM O=C([O-])c1cnccc1Cl O=C(O)c1sccc1F ZINC000000334390 99/43/45/170994345 WPHRBUAOSDHRDS-UHFFFAOYSA-N -1 146.142 AD 1.585 0 Anodyne ref ADAARM O=C([O-])c1sccc1F Clc1ccccc1-c1nn[nH]n1 ZINC000000335259 02/44/80/169024480 PSUIIKIEUATWCZ-UHFFFAOYSA-N -1 180.598 AD 1.52 3 Anodyne high ADAAHM Clc1ccccc1-c1nn[n-]n1 in-vitro Clc1ccccc1-c1nn[nH]n1 ZINC000000335259 02/44/78/169024478 PSUIIKIEUATWCZ-UHFFFAOYSA-N -1 180.598 AD 1.52 3 Anodyne high ADAAHM Clc1ccccc1-c1nnn[n-]1 in-vitro Clc1ccccc1-c1nn[nH]n1 ZINC000000335259 02/44/75/169024475 PSUIIKIEUATWCZ-UHFFFAOYSA-N 0 180.598 AD 1.52 0 Anodyne ref ADAARN Clc1ccccc1-c1nn[nH]n1 in-vitro Cc1cc(O)ccc1C=O ZINC000000336941 93/43/80/342934380 JDWWIEFMFPWBST-UHFFFAOYSA-N -1 136.15 AD 1.513 1 Anodyne mid ADAAMM Cc1cc([O-])ccc1C=O Cc1cc(O)ccc1C=O ZINC000000336941 93/43/79/342934379 JDWWIEFMFPWBST-UHFFFAOYSA-N 0 136.15 AD 1.513 0 Anodyne ref ADAARN Cc1cc(O)ccc1C=O C=CC(=O)N(CC)CC ZINC000000368826 15/39/42/166153942 OVHHHVAVHBHXAK-UHFFFAOYSA-N 0 127.187 AD 1.041 0 Anodyne ref ADAARN C=CC(=O)N(CC)CC C#Cc1ccc(C(=O)O)cc1 ZINC000000379054 04/06/00/166040600 SJXHLZCPDZPBPW-UHFFFAOYSA-N -1 146.145 AD 1.366 0 Mild ref ADEARM C#Cc1ccc(C(=O)[O-])cc1 N#Cc1ccc2c(c1)OCO2 ZINC000000388101 27/71/71/351277171 PKRWWZCDLJSJIF-UHFFFAOYSA-N 0 147.133 AD 1.287 0 Mild ref ADEARN N#Cc1ccc2c(c1)OCO2 CNc1ccc(O)cc1 ZINC000000388191 93/57/12/342935712 ZFIQGRISGKSVAG-UHFFFAOYSA-N 1 123.155 AD 1.434 2 Anodyne low ADAALO C[NH2+]c1ccc(O)cc1 in-vitro CNc1ccc(O)cc1 ZINC000000388191 93/57/10/342935710 ZFIQGRISGKSVAG-UHFFFAOYSA-N 0 123.155 AD 1.434 0 Anodyne ref ADAARN CNc1ccc(O)cc1 in-vitro COc1ccc(CCO)cc1 ZINC000000388333 24/92/10/168249210 AUWDOZOUJWEPBA-UHFFFAOYSA-N 0 152.193 AD 1.23 0 Anodyne ref ADAARN COc1ccc(CCO)cc1 in-man N#Cc1ccc(N)cc1C#N ZINC000000389586 12/12/93/169121293 RRCAJFYQXKPXOJ-UHFFFAOYSA-N 0 143.149 AD 1.012 0 Mild ref ADEARN N#Cc1ccc(N)cc1C#N C=C(OCC)OCC ZINC000000391146 13/86/86/166138686 VTGIVYVOVVQLRL-UHFFFAOYSA-N 0 116.16 AD 1.531 0 Anodyne ref ADAARN C=C(OCC)OCC COC(=O)c1ccc(C)cc1O ZINC000000395010 13/08/51/168130851 UITFCFWKYAOJEJ-UHFFFAOYSA-N 0 166.176 AD 1.487 0 Anodyne ref ADAARN COC(=O)c1ccc(C)cc1O fda CCOC(=O)C1CCC(O)CC1 ZINC000000395503 32/77/96/167327796 BZKQJSLASWRDNE-UHFFFAOYSA-N 0 172.224 AD 1.101 0 Anodyne ref ADAARN CCOC(=O)C1CCC(O)CC1 CNC(=O)c1ccccc1S ZINC000000397122 93/79/17/342937917 VIFOAZNEQRHREM-UHFFFAOYSA-N 0 167.233 AD 1.335 2 Anodyne low ADAALN CNC(=O)c1ccccc1S CNC(=O)c1ccccc1S ZINC000000397122 93/79/15/342937915 VIFOAZNEQRHREM-UHFFFAOYSA-N -1 167.233 AD 1.335 0 Anodyne ref ADAARM CNC(=O)c1ccccc1[S-] CCOC(=O)c1[nH]cc(C)c1C ZINC000000402330 36/53/77/167365377 XUIPYRXOVPTMHC-UHFFFAOYSA-N 0 167.208 AD 1.808 0 Anodyne ref ADAARN CCOC(=O)c1[nH]cc(C)c1C N[C@@H](Cc1ccccc1Cl)C(=O)O ZINC000000402836 24/70/60/169247060 CVZZNRXMDCOHBG-QMMMGPOBSA-N 0 199.637 AD 1.294 0 Anodyne ref ADAARN [NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-] in-vitro OCc1cc(F)c(F)c(F)c1F ZINC000000403446 43/77/61/169437761 HLUZGUMMQYQHKJ-UHFFFAOYSA-N 0 180.1 AD 1.735 0 Anodyne ref ADAARN OCc1cc(F)c(F)c(F)c1F O=C(O)c1ccc(O)c(Cl)c1 ZINC000000404324 35/85/13/169358513 QGNLHMKIGMZKJX-UHFFFAOYSA-N -2 172.567 AD 1.744 3 Anodyne high ADAAHL O=C([O-])c1ccc([O-])c(Cl)c1 in-vitro O=C(O)c1ccc(O)c(Cl)c1 ZINC000000404324 35/85/12/169358512 QGNLHMKIGMZKJX-UHFFFAOYSA-N -1 172.567 AD 1.744 0 Anodyne ref ADAARM O=C([O-])c1ccc(O)c(Cl)c1 in-vitro O=c1[nH]c2ccc(Cl)cc2c(=O)o1 ZINC000000404325 27/97/86/351279786 MYQFJMYJVJRSGP-UHFFFAOYSA-N 0 197.577 AD 1.135 0 Anodyne ref ADAARN O=c1[nH]c2ccc(Cl)cc2c(=O)o1 Cc1cc(F)ccc1N ZINC000000406935 28/01/93/351280193 KMHLGVTVACLEJE-UHFFFAOYSA-N 0 125.146 AD 1.716 0 Anodyne ref ADAARN Cc1cc(F)ccc1N CCC(CC)(C(=O)OC)C(=O)OC ZINC000000407111 93/92/89/342939289 AYBLPISRXMEMBV-UHFFFAOYSA-N 0 188.223 AD 1.139 0 Anodyne ref ADAARN CCC(CC)(C(=O)OC)C(=O)OC CC1(C)C(C(=O)O)C1(C)C ZINC000000409318 66/43/39/166664339 SFHVXKNMCGSLAR-UHFFFAOYSA-N -1 142.198 AD 1.753 0 Anodyne ref ADAARM CC1(C)C(C(=O)[O-])C1(C)C in-vitro Cc1c[nH]nc1C ZINC000000967493 94/23/89/342942389 VQTVFIMEENGCJA-UHFFFAOYSA-N 0 96.133 AD 1.027 0 Anodyne ref ADAARN Cc1c[nH]nc1C NC12CC3CC(CC(C3)C1)C2 ZINC000000968256 99/61/64/170996164 DKNWSYNQZKUICI-UHFFFAOYSA-N 1 151.253 AD 1.914 0 Anodyne ref ADAARO [NH3+]C12CC3CC(CC(C3)C1)C2 fda NC(=O)c1cnccc1C(F)(F)F ZINC000001042901 99/57/15/170995715 JUIWZYBJXUPIKF-UHFFFAOYSA-N 0 190.124 AD 1.199 0 Anodyne ref ADAARN NC(=O)c1cnccc1C(F)(F)F c1ccc2c(c1)CCNCC2 ZINC000001274519 28/41/84/351284184 MWVMYAWMFTVYED-UHFFFAOYSA-N 1 147.221 AD 1.375 0 Anodyne ref ADAARO c1ccc2c(c1)CC[NH2+]CC2 Cc1cc2[nH]ncc2cc1[N+](=O)[O-] ZINC000001392913 94/43/60/342944360 JNIDNZRLKGLAOP-UHFFFAOYSA-N 0 177.163 AD 1.78 1 Bother mid ADBAMN Cc1cc2[nH]ncc2cc1[N+](=O)[O-] Cc1cc2[nH]ncc2cc1[N+](=O)[O-] ZINC000001392913 94/43/57/342944357 JNIDNZRLKGLAOP-UHFFFAOYSA-N 0 177.163 AD 1.78 0 Bother ref ADBARN Cc1cc2n[nH]cc2cc1[N+](=O)[O-] Clc1ccc2nnc(Cl)n2n1 ZINC000001395685 02/38/90/169023890 YHVQNULRPMZYEO-UHFFFAOYSA-N 0 189.005 AD 1.431 0 Anodyne ref ADAARN Clc1ccc2nnc(Cl)n2n1 O=C1CCc2ncccc21 ZINC000001433107 37/79/06/169377906 LMEREVKJVWUGJI-UHFFFAOYSA-N 0 133.15 AD 1.21 0 Anodyne ref ADAARN O=C1CCc2ncccc21 N=C(N)c1cccc(Br)c1 ZINC000001437887 14/15/38/169141538 JKYFHENVIWHGLJ-UHFFFAOYSA-N 1 199.051 AD 1.733 0 Anodyne ref ADAARO NC(=[NH2+])c1cccc(Br)c1 N=C(N)c1cccc(F)c1 ZINC000001443069 14/15/43/169141543 SOYGDYKLWFRCGI-UHFFFAOYSA-N 1 138.145 AD 1.11 0 Anodyne ref ADAARO NC(=[NH2+])c1cccc(F)c1 N=C(N)c1ccccc1F ZINC000001443072 14/05/24/169140524 HIEHSPCNXRHNRG-UHFFFAOYSA-N 1 138.145 AD 1.11 0 Anodyne ref ADAARO NC(=[NH2+])c1ccccc1F CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O ZINC000001555410 70/06/21/166700621 VNQXSTWCDUXYEZ-LDWIPMOCSA-N 0 166.22 AD 1.581 0 Clean ref ADCARN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O in-vitro Nc1cnc(Cl)nc1Cl ZINC000001556048 30/19/86/169301986 RINHVELYMZLXIW-UHFFFAOYSA-N 0 163.995 AD 1.366 0 Anodyne ref ADAARN Nc1cnc(Cl)nc1Cl in-vitro Cc1ccc[nH]1 ZINC000001574399 08/09/46/583080946 TVCXVUHHCUYLGX-UHFFFAOYSA-N 0 81.118 AD 1.323 0 Anodyne ref ADAARN Cc1ccc[nH]1 in-man endogenous C=C[C@H](O)CCC ZINC000001575584 41/12/40/574411240 BVOSSZSHBZQJOI-LURJTMIESA-N 0 100.161 AD 1.333 0 Mild ref ADEARN C=C[C@H](O)CCC in-man endogenous CCCCOC[C@@H](C)O ZINC000001577206 94/84/78/342948478 RWNUSVWFHDHRCJ-SSDOTTSWSA-N 0 132.203 AD 1.184 0 Anodyne ref ADAARN CCCCOC[C@@H](C)O CCOC(=O)[C@H](C#N)CC ZINC000001587844 35/55/84/167355584 FCISHUHNFYJJDU-LURJTMIESA-N 0 141.17 AD 1.099 0 Mild ref ADEARN CCOC(=O)[C@H](C#N)CC CC[C@@H](C)C[C@@H](C)N ZINC000001587851 45/71/12/167457112 YAHRDLICUYEDAU-RNFRBKRXSA-N 1 115.22 AD 1.77 0 Anodyne ref ADAARO CC[C@@H](C)C[C@@H](C)[NH3+] in-vitro CC[C@H](C)C[C@@H](C)N ZINC000001587852 94/94/34/342949434 YAHRDLICUYEDAU-NKWVEPMBSA-N 1 115.22 AD 1.77 0 Anodyne ref ADAARO CC[C@H](C)C[C@@H](C)[NH3+] in-vitro CC[C@@H](C)C[C@H](C)N ZINC000001587853 45/67/18/167456718 YAHRDLICUYEDAU-RQJHMYQMSA-N 1 115.22 AD 1.77 0 Anodyne ref ADAARO CC[C@@H](C)C[C@H](C)[NH3+] in-vitro CC[C@H](C)C[C@H](C)N ZINC000001587854 94/97/27/342949727 YAHRDLICUYEDAU-BQBZGAKWSA-N 1 115.22 AD 1.77 0 Anodyne ref ADAARO CC[C@H](C)C[C@H](C)[NH3+] in-vitro O=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001591841 36/44/92/169364492 ALGQVMMYDWQDEC-OWOJBTEDSA-N 0 177.159 AD 1.807 0 Reactive ref ADGARN O=C/C=C/c1ccc([N+](=O)[O-])cc1 C1=CC2C=CC1C2 ZINC000001591974 07/46/41/166074641 SJYNFBVQFBRSIB-UHFFFAOYSA-N 0 92.141 AD 1.748 0 Anodyne ref ADAARN C1=CC2C=CC1C2 CCOC(=O)CC(=O)c1cccs1 ZINC000001596554 32/90/73/167329073 VKSDKUXHVLZDHO-UHFFFAOYSA-N -1 198.243 AD 1.884 0 Anodyne ref ADAARM CCOC(=O)C=C([O-])c1cccs1 O=C(O)C#Cc1ccc(Cl)cc1 ZINC000001600344 20/73/90/171207390 HXUUKDJAFBRYMD-UHFFFAOYSA-N -1 180.59 AD 1.776 0 Mild ref ADEARM O=C([O-])C#Cc1ccc(Cl)cc1 Cc1ccccc1CCO ZINC000001602329 95/13/46/342951346 RUGISKODRCWQNE-UHFFFAOYSA-N 0 136.194 AD 1.53 0 Anodyne ref ADAARN Cc1ccccc1CCO CCCC[C@H]1CO1 ZINC000001609014 92/92/92/166929292 WHNBDXQTMPYBAT-LURJTMIESA-N 0 100.161 AD 1.575 0 Mild ref ADEARN CCCC[C@H]1CO1 CC(=O)CNC(=O)OC(C)(C)C ZINC000001613350 24/51/86/166245186 OZGMUQGCAFEQOX-UHFFFAOYSA-N 0 173.212 AD 1.1 0 Anodyne ref ADAARN CC(=O)CNC(=O)OC(C)(C)C CCOC(=O)Cc1ccc(OC)cc1 ZINC000001615238 99/91/32/170999132 DOCCDOCIYYDLGJ-UHFFFAOYSA-N 0 194.23 AD 1.801 0 Anodyne ref ADAARN CCOC(=O)Cc1ccc(OC)cc1 O=C=Nc1ccccc1 ZINC000001620980 18/29/56/560182956 DGTNSSLYPYDJGL-UHFFFAOYSA-N 0 119.123 AD 1.654 0 Reactive ref ADGARN O=C=Nc1ccccc1 in-vitro C#Cc1ccccc1C(=O)OC ZINC000001631806 36/64/36/518366436 LBMDZNOARBBHHG-UHFFFAOYSA-N 0 160.172 AD 1.455 0 Mild ref ADEARN C#Cc1ccccc1C(=O)OC