Nc1ccc(Cc2ccncc2)cc1 ZINC000000067652 99/09/09/170990909 WZXYYQHVDJMIFF-UHFFFAOYSA-N 0 184.242 AE 2.255 0 Clean ref AECARN Nc1ccc(Cc2ccncc2)cc1 C1CCN(CC[C@H]2CCCCN2)CC1 ZINC000000068058 09/17/73/166091773 SKMHPZXWMNAWGC-GFCCVEGCSA-N 1 196.338 AE 2.005 3 Anodyne high AEAAHO C1CCN(CC[C@H]2CCCC[NH2+]2)CC1 in-vitro C1CCN(CC[C@H]2CCCCN2)CC1 ZINC000000068058 09/17/71/166091771 SKMHPZXWMNAWGC-GFCCVEGCSA-N 2 196.338 AE 2.005 0 Anodyne ref AEAARP C1CC[NH+](CC[C@H]2CCCC[NH2+]2)CC1 in-vitro C1CCN(CC[C@@H]2CCCCN2)CC1 ZINC000000068060 09/11/26/166091126 SKMHPZXWMNAWGC-LBPRGKRZSA-N 1 196.338 AE 2.005 3 Anodyne high AEAAHO C1CCN(CC[C@@H]2CCCC[NH2+]2)CC1 in-vitro C1CCN(CC[C@@H]2CCCCN2)CC1 ZINC000000068060 09/11/25/166091125 SKMHPZXWMNAWGC-LBPRGKRZSA-N 2 196.338 AE 2.005 0 Anodyne ref AEAARP C1CC[NH+](CC[C@@H]2CCCC[NH2+]2)CC1 in-vitro Cc1cc(C)c(C(=O)O)c(Cl)n1 ZINC000000070783 92/59/61/342925961 CXNWZXGXVPYAST-UHFFFAOYSA-N -1 185.61 AE 2.05 0 Anodyne ref AEAARM Cc1cc(C)c(C(=O)[O-])c(Cl)n1 Cc1ccc(C(=O)CCC(=O)O)cc1 ZINC000000098250 79/96/29/168799629 OEEUWZITKKSXAZ-UHFFFAOYSA-N -1 192.214 AE 2.043 0 Anodyne ref AEAARM Cc1ccc(C(=O)CCC(=O)[O-])cc1 Nc1ccc(Oc2ccccc2)nc1 ZINC000000158925 29/23/56/169292356 DETKIRMPBJPJRQ-UHFFFAOYSA-N 0 186.214 AE 2.456 0 Clean ref AECARN Nc1ccc(Oc2ccccc2)nc1 O=C(O)c1cccc(-n2cccc2)c1 ZINC000000158956 92/97/34/342929734 PODFNQCZFHLJPH-UHFFFAOYSA-N -1 187.198 AE 2.176 0 Anodyne ref AEAARM O=C([O-])c1cccc(-n2cccc2)c1 O=C(O)c1ccc(-n2cccc2)cc1 ZINC000000159033 35/79/63/169357963 NLSIIPKSANRIGS-UHFFFAOYSA-N -1 187.198 AE 2.176 0 Anodyne ref AEAARM O=C([O-])c1ccc(-n2cccc2)cc1 Cc1cc(N)n(-c2ccccc2C)n1 ZINC000000264403 93/23/12/342932312 KZPZKAVOPDSURE-UHFFFAOYSA-N 0 187.246 AE 2.071 0 Anodyne ref AEAARN Cc1cc(N)n(-c2ccccc2C)n1 CC(C)(CC(=O)O)c1ccccc1 ZINC000000393261 39/20/90/166392090 JTZZMXVIHNHASS-UHFFFAOYSA-N -1 178.231 AE 2.439 0 Anodyne ref AEAARM CC(C)(CC(=O)[O-])c1ccccc1 NCC1(c2ccccc2)CCCC1 ZINC000000984833 94/28/03/342942803 SJWOFBVBNFLWLP-UHFFFAOYSA-N 1 175.275 AE 2.457 0 Anodyne ref AEAARO [NH3+]CC1(c2ccccc2)CCCC1 in-vivo c1ccc(C2CCNCC2)cc1 ZINC000001575604 28/84/08/351288408 UTBULQCHEUWJNV-UHFFFAOYSA-N 1 161.248 AE 2.154 0 Anodyne ref AEAARO c1ccc(C2CC[NH2+]CC2)cc1 in-vitro Cc1cc(Cl)c([N+](=O)[O-])cc1N ZINC000001610389 95/19/72/342951972 WUSAYXHDBDAHGU-UHFFFAOYSA-N 0 186.598 AE 2.139 0 Bother ref AEBARN Cc1cc(Cl)c([N+](=O)[O-])cc1N Cc1ccc2c([N+](=O)[O-])cccc2n1 ZINC000001640039 95/37/29/342953729 XJHADKRGUJCHOO-UHFFFAOYSA-N 0 188.186 AE 2.451 0 Bother ref AEBARN Cc1ccc2c([N+](=O)[O-])cccc2n1 Clc1nc(Cl)c2c(n1)CCC2 ZINC000001641358 95/37/85/342953785 GDHHAOFBLGZCMI-UHFFFAOYSA-N 0 189.045 AE 2.272 0 Anodyne ref AEAARN Clc1nc(Cl)c2c(n1)CCC2 CCC(C=O)(CC)CCC#N ZINC000001695423 78/58/87/166785887 AMUXIQHQXOKMTN-UHFFFAOYSA-N 0 153.225 AE 2.295 0 Mild ref AEEARN CCC(C=O)(CC)CCC#N Clc1ccnc(Cl)c1 ZINC000002012914 02/54/41/169025441 TYPVHTOETJVYIV-UHFFFAOYSA-N 0 147.992 AE 2.388 0 Anodyne ref AEAARN Clc1ccnc(Cl)c1 in-vitro Nc1ccc(Cl)cc1S ZINC000002243495 00/49/92/171004992 TYRZAGMAVZESQX-UHFFFAOYSA-N -1 159.641 AE 2.211 0 Anodyne ref AEAARM Nc1ccc(Cl)cc1[S-] Oc1cc(Cl)ncc1Cl ZINC000002386405 45/68/36/169456836 RJKYZTVQNJPAGX-UHFFFAOYSA-N 0 163.991 AE 2.094 0 Anodyne ref AEAARN O=c1cc(Cl)[nH]cc1Cl CC(=O)c1ccc2c(c1)OCCCO2 ZINC000004200308 32/75/68/166327568 VGRSZNPWUZDPCH-UHFFFAOYSA-N 0 192.214 AE 2.05 0 Anodyne ref AEAARN CC(=O)c1ccc2c(c1)OCCCO2 in-vitro biogenic COc1ccc2ccccc2c1CN ZINC000004227556 26/44/08/168264408 REAOSNBEURFYOE-UHFFFAOYSA-N 0 187.242 AE 2.307 3 Anodyne high AEAAHN COc1ccc2ccccc2c1CN COc1ccc2ccccc2c1CN ZINC000004227556 26/44/05/168264405 REAOSNBEURFYOE-UHFFFAOYSA-N 1 187.242 AE 2.307 0 Anodyne ref AEAARO COc1ccc2ccccc2c1C[NH3+] FC(F)(F)c1cc(C2CC2)n[nH]1 ZINC000004243689 07/27/32/169072732 SUCMXFIPSVVVQE-UHFFFAOYSA-N 0 176.141 AE 2.306 0 Anodyne ref AEAARN FC(F)(F)c1cc(C2CC2)[nH]n1 O=C(O)c1cc(-c2cccs2)on1 ZINC000004289263 35/57/55/169355755 OBTRHBQUXRJHJR-UHFFFAOYSA-N -1 195.199 AE 2.101 0 Anodyne ref AEAARM O=C([O-])c1cc(-c2cccs2)on1 Nc1ccc(Oc2cccnc2)cc1 ZINC000004384294 29/29/23/169292923 ZSLIXJKSPVCNHZ-UHFFFAOYSA-N 0 186.214 AE 2.456 0 Clean ref AECARN Nc1ccc(Oc2cccnc2)cc1 FC(F)(F)c1n[nH]c2c1CCCC2 ZINC000005592204 01/74/25/171017425 KTULFINKQNWXNY-UHFFFAOYSA-N 0 190.168 AE 2.307 1 Anodyne mid AEAAMN FC(F)(F)c1[nH]nc2c1CCCC2 FC(F)(F)c1n[nH]c2c1CCCC2 ZINC000005592204 01/74/22/171017422 KTULFINKQNWXNY-UHFFFAOYSA-N 0 190.168 AE 2.307 0 Anodyne ref AEAARN FC(F)(F)c1n[nH]c2c1CCCC2 Clc1ccnc2[nH]ccc12 ZINC000008699969 02/70/23/169027023 HNTZVGMWXCFCTA-UHFFFAOYSA-N 0 152.584 AE 2.216 0 Anodyne ref AEAARN Clc1ccnc2[nH]ccc12 in-vitro Nc1ccc(Cc2cccnc2)cc1 ZINC000008764113 02/24/35/171022435 XYZKXQHSXCNURY-UHFFFAOYSA-N 0 184.242 AE 2.255 0 Clean ref AECBRN Nc1ccc(Cc2cccnc2)cc1 CCOC(=O)c1ccc(C)nc1Cl ZINC000008764119 36/81/99/167368199 MRPGVPAVDMEQED-UHFFFAOYSA-N 0 199.637 AE 2.22 0 Anodyne ref AEAARN CCOC(=O)c1ccc(C)nc1Cl Fc1ccnc(C(F)(F)F)c1 ZINC000008764120 08/95/79/169089579 BBVVWHSYFPKMSU-UHFFFAOYSA-N 0 165.089 AE 2.24 0 Anodyne ref AEAARN Fc1ccnc(C(F)(F)F)c1 Brc1ccc2cn[nH]c2c1 ZINC000008764137 00/92/70/166009270 WMKDUJVLNZANRN-UHFFFAOYSA-N 0 197.035 AE 2.325 0 Anodyne ref AEAARN Brc1ccc2c[nH]nc2c1 in-vivo Nc1c([N+](=O)[O-])ccc2c1CCCC2 ZINC000008764145 28/26/07/169282607 ZJEQNBOTNDJVNE-UHFFFAOYSA-N 0 192.218 AE 2.056 0 Bother ref AEBBRN Nc1c([N+](=O)[O-])ccc2c1CCCC2 CSc1nc(Cl)cc2nccn12 ZINC000008764163 31/40/47/168314047 KIXSIGPHKDVKFA-UHFFFAOYSA-N 1 199.666 AE 2.105 2 Anodyne low AEAALO CSc1nc(Cl)cc2[nH+]ccn12 CSc1nc(Cl)cc2nccn12 ZINC000008764163 31/40/46/168314046 KIXSIGPHKDVKFA-UHFFFAOYSA-N 0 199.666 AE 2.105 0 Anodyne ref AEAARN CSc1nc(Cl)cc2nccn12 CCC(C)(CC)c1cc(N)[nH]n1 ZINC000008764175 78/58/39/166785839 MKUYKKVZXIARMW-UHFFFAOYSA-N 0 167.256 AE 2.07 0 Anodyne ref AEABRN CCC(C)(CC)c1cc(N)n[nH]1 Nc1ccc(Oc2ccncc2)cc1 ZINC000008764190 29/33/19/169293319 IHAFMSZIVGDZTC-UHFFFAOYSA-N 1 186.214 AE 2.456 2 Clean low AECALO Nc1ccc(Oc2cc[nH+]cc2)cc1 Nc1ccc(Oc2ccncc2)cc1 ZINC000008764190 29/33/18/169293318 IHAFMSZIVGDZTC-UHFFFAOYSA-N 0 186.214 AE 2.456 0 Clean ref AECARN Nc1ccc(Oc2ccncc2)cc1 O=C(Cl)c1cc(Cl)ccn1 ZINC000011919354 21/13/68/560211368 FYBNFLRGZHGUDY-UHFFFAOYSA-N 0 176.002 AE 2.114 0 Reactive ref AEGARN O=C(Cl)c1cc(Cl)ccn1 in-vitro CC(=O)c1cnccc1C(C)C ZINC000011919355 33/25/71/166332571 FGNXOQIMDXTCQJ-UHFFFAOYSA-N 0 163.22 AE 2.408 0 Anodyne ref AEABRN CC(=O)c1cnccc1C(C)C CCC(=O)c1cc(Cl)ccn1 ZINC000011919394 02/68/11/343026811 BYWBPEJZCDHZJO-UHFFFAOYSA-N 0 169.611 AE 2.328 0 Anodyne ref AEAARN CCC(=O)c1cc(Cl)ccn1 CC(C)(C)c1ccncc1C#N ZINC000011919396 38/72/53/166387253 ZJDQDUMPOPOFSR-UHFFFAOYSA-N 0 160.22 AE 2.251 0 Mild ref AEEARN CC(C)(C)c1ccncc1C#N CC(=O)Oc1ccc(C#N)cc1Cl ZINC000011919441 29/30/57/166293057 XCSNWISJCBXWTH-UHFFFAOYSA-N 0 195.605 AE 2.137 0 Mild ref AEEBRN CC(=O)Oc1ccc(C#N)cc1Cl Cc1oc2c(c1C)C(=O)CCC2 ZINC000019091569 00/92/74/169009274 GEKWXPNXQKNHCS-UHFFFAOYSA-N 0 164.204 AE 2.415 0 Anodyne ref AEAARN Cc1oc2c(c1C)C(=O)CCC2 Nc1cccc(-c2ccccc2)n1 ZINC000019801045 29/61/15/169296115 XDWUSBKLDNVDDQ-UHFFFAOYSA-N 1 170.215 AE 2.331 2 Anodyne low AEAALO Nc1cccc(-c2ccccc2)[nH+]1 in-vitro Nc1cccc(-c2ccccc2)n1 ZINC000019801045 29/61/14/169296114 XDWUSBKLDNVDDQ-UHFFFAOYSA-N 0 170.215 AE 2.331 0 Anodyne ref AEAARN Nc1cccc(-c2ccccc2)n1 in-vitro CCOc1ccc2c(c1)CCCN2 ZINC000019948227 39/89/92/351398992 SHFUSNAAQSXZAH-UHFFFAOYSA-N 1 177.247 AE 2.443 2 Anodyne low AEAALO CCOc1ccc2c(c1)CCC[NH2+]2 CCOc1ccc2c(c1)CCCN2 ZINC000019948227 39/89/89/351398989 SHFUSNAAQSXZAH-UHFFFAOYSA-N 0 177.247 AE 2.443 0 Anodyne ref AEAARN CCOc1ccc2c(c1)CCCN2 CC(C)(CC(=O)O)c1ccc(N)cc1 ZINC000026441417 39/18/18/166391818 FAVPPLZVRVZYPY-UHFFFAOYSA-N -1 193.246 AE 2.021 0 Anodyne ref AEAARM CC(C)(CC(=O)[O-])c1ccc(N)cc1 C=C1CC[C@H](CC(=O)O)C1(C)C ZINC000026441726 14/72/11/166147211 FQEKGLSKJICRKZ-MRVPVSSYSA-N -1 168.236 AE 2.454 0 Mild ref AEEARM C=C1CC[C@H](CC(=O)[O-])C1(C)C C=C1CC[C@@H](CC(=O)O)C1(C)C ZINC000026441728 14/62/99/166146299 FQEKGLSKJICRKZ-QMMMGPOBSA-N -1 168.236 AE 2.454 0 Mild ref AEEARM C=C1CC[C@@H](CC(=O)[O-])C1(C)C CC1(C)CC(=O)c2cccnc2C1 ZINC000026506761 08/87/76/343088776 VQELAXQGFKCONV-UHFFFAOYSA-N 0 175.231 AE 2.237 0 Anodyne ref AEABRN CC1(C)CC(=O)c2cccnc2C1 CC1(C)Cc2ncccc2[C@H](O)C1 ZINC000026506766 08/87/36/343088736 GMIYBGDSTBBKGF-SNVBAGLBSA-N 0 177.247 AE 2.087 0 Anodyne ref AEABRN CC1(C)Cc2ncccc2[C@H](O)C1 CC1(C)Cc2ncccc2[C@@H](O)C1 ZINC000026506771 08/88/21/343088821 GMIYBGDSTBBKGF-JTQLQIEISA-N 0 177.247 AE 2.087 0 Anodyne ref AEABRN CC1(C)Cc2ncccc2[C@@H](O)C1 Cc1sc(C)c(C#N)c1C#N ZINC000033947361 10/80/98/343108098 RVCYVPSXKDIDGJ-UHFFFAOYSA-N 0 162.217 AE 2.108 0 Mild ref AEEARN Cc1sc(C)c(C#N)c1C#N CCN(CC)C(F)(F)N(CC)CC ZINC000034615837 12/34/07/343123407 IQYKTDZMKYQWRS-UHFFFAOYSA-N 0 194.269 AE 2.22 0 Anodyne ref AEABRN CCN(CC)C(F)(F)N(CC)CC CCOC(=O)c1ccc(C)s1 ZINC000035101584 37/00/86/167370086 NYXZOVWQCSRKMZ-UHFFFAOYSA-N 0 170.233 AE 2.233 0 Anodyne ref AEAARN CCOC(=O)c1ccc(C)s1 COC(=O)c1c(C)ccn1C(C)C ZINC000238321800 82/03/43/351820343 BLCPSIFCJRFEEG-UHFFFAOYSA-N 0 181.235 AE 2.164 0 Anodyne ref AEABRN COC(=O)c1c(C)ccn1C(C)C