Nc1ccc(Oc2ccccc2)cc1 ZINC000000240989 29/31/87/169293187 WOYZXEVUWXQVNV-UHFFFAOYSA-N 0 185.226 AG 3.061 0 Clean ref AGCARN Nc1ccc(Oc2ccccc2)cc1 Clc1ccc(-c2ccc[nH]2)cc1 ZINC000000249729 02/15/38/169021538 BSJURRCNZZFQBW-UHFFFAOYSA-N 0 177.634 AG 3.335 0 Anodyne ref AGAARN Clc1ccc(-c2ccc[nH]2)cc1 CCOc1cc(C)c(N)cc1C(C)C ZINC000000309242 27/53/42/351275342 GLTKKDBHJQEFBK-UHFFFAOYSA-N 0 193.29 AG 3.099 0 Anodyne ref AGAARN CCOc1cc(C)c(N)cc1C(C)C Cc1cccc(Oc2ccc(N)cc2)c1 ZINC000000335309 93/39/79/342933979 GYVLOVTVJKXIGZ-UHFFFAOYSA-N 0 199.253 AG 3.37 0 Clean ref AGCARN Cc1cccc(Oc2ccc(N)cc2)c1 Clc1cccc(Br)c1 ZINC000000388148 02/50/84/169025084 JRGGUPZKKTVKOV-UHFFFAOYSA-N 0 191.455 AG 3.103 0 Anodyne ref AGAARN Clc1cccc(Br)c1 Nc1cc(Cl)c(Cl)cc1Cl ZINC000000391971 28/47/78/169284778 GUMCAKKKNKYFEB-UHFFFAOYSA-N 0 196.464 AG 3.229 0 Anodyne ref AGAARN Nc1cc(Cl)c(Cl)cc1Cl in-vitro Clc1ccccc1Br ZINC000000404308 02/52/01/169025201 QBELEDRHMPMKHP-UHFFFAOYSA-N 0 191.455 AG 3.103 0 Anodyne ref AGAARN Clc1ccccc1Br Clc1ccc(Br)cc1 ZINC000000404309 93/87/23/342938723 NHDODQWIKUYWMW-UHFFFAOYSA-N 0 191.455 AG 3.103 0 Anodyne ref AGAARN Clc1ccc(Br)cc1 CC1=CC=C(C(C)C)CC1 ZINC000000967593 41/11/30/574411130 YHQGMYUVUMAZJR-UHFFFAOYSA-N 0 136.238 AG 3.309 0 Anodyne ref AGAARN CC1=CC=C(C(C)C)CC1 in-man endogenous c1ccc(Nc2ccccc2)cc1 ZINC000000967716 28/33/36/351283336 DMBHHRLKUKUOEG-UHFFFAOYSA-N 0 169.227 AG 3.43 0 Anodyne ref AGAARN c1ccc(Nc2ccccc2)cc1 in-man endogenous c1ccc2c(c1)Cc1ccccc1-2 ZINC000000968333 47/89/32/169478932 NIHNNTQXNPWCJQ-UHFFFAOYSA-N 0 166.223 AG 3.258 0 Anodyne ref AGAARN c1ccc2c(c1)Cc1ccccc1-2 in-vitro Cc1ccc2[nH]c3c(c2c1)CCCC3 ZINC000001043220 94/33/16/342943316 BMBRPEXJJPILQP-UHFFFAOYSA-N 0 185.27 AG 3.355 0 Anodyne ref AGAARN Cc1ccc2[nH]c3c(c2c1)CCCC3 Cc1ccc(-c2ccc(N)cc2)cc1 ZINC000001074361 94/31/34/342943134 NQVLOHKMEASTMW-UHFFFAOYSA-N 0 183.254 AG 3.244 0 Anodyne ref AGAARN Cc1ccc(-c2ccc(N)cc2)cc1 COc1ccc(-c2ccccc2)cc1 ZINC000001080160 24/22/31/168242231 RHDYQUZYHZWTCI-UHFFFAOYSA-N 0 184.238 AG 3.362 0 Anodyne ref AGAARN COc1ccc(-c2ccccc2)cc1 in-vitro biogenic Cc1cc(C)c(Br)c(C)c1 ZINC000001081252 94/35/00/342943500 RRTLQRYOJOSPEA-UHFFFAOYSA-N 0 199.091 AG 3.374 0 Anodyne ref AGAARN Cc1cc(C)c(Br)c(C)c1 Nc1ccc(/C=C/c2ccccc2)cc1 ZINC000001088043 29/03/08/169290308 VFPLSXYJYAKZCT-VOTSOKGWSA-N 0 195.265 AG 3.439 0 Anodyne ref AGAARN Nc1ccc(/C=C/c2ccccc2)cc1 Cc1cccc(-c2ccc(O)cc2)c1 ZINC000001236438 94/35/40/342943540 DMTSNKPXUWEOBB-UHFFFAOYSA-N 0 184.238 AG 3.368 0 Anodyne ref AGAARN Cc1cccc(-c2ccc(O)cc2)c1 Cc1ccc(-c2ccc(CO)cc2)cc1 ZINC000001260160 94/41/98/342944198 BNMMMXOMDSTFKQ-UHFFFAOYSA-N 0 198.265 AG 3.154 0 Anodyne ref AGAARN Cc1ccc(-c2ccc(CO)cc2)cc1 c1ccc(CNc2ccccc2)cc1 ZINC000001297790 28/45/50/351284550 GTWJETSWSUWSEJ-UHFFFAOYSA-N 0 183.254 AG 3.299 0 Anodyne ref AGAARN c1ccc(CNc2ccccc2)cc1 CC[N+](CC)(CC)Cc1ccccc1 ZINC000001496993 71/33/17/167713317 VBQDSLGFSUGBBE-UHFFFAOYSA-N 1 192.326 AG 3.063 0 Bother ref AGBARO CC[N+](CC)(CC)Cc1ccccc1 in-vitro c1ccc2cc3ncccc3cc2c1 ZINC000001508114 28/63/19/351286319 RFQDDXWZZVRLKO-UHFFFAOYSA-N 0 179.222 AG 3.388 0 Bother ref AGBARN c1ccc2cc3ncccc3cc2c1 Oc1ccc(-c2ccccc2)cc1 ZINC000001510005 28/62/66/351286266 YXVFYQXJAXKLAK-UHFFFAOYSA-N 0 170.211 AG 3.059 0 Anodyne ref AGAARN Oc1ccc(-c2ccccc2)cc1 in-vitro c1ccc2c(c1)CNc1ccccc1C2 ZINC000001569532 28/77/76/351287776 YSHVGIKWUJCBLY-UHFFFAOYSA-N 0 195.265 AG 3.203 0 Anodyne ref AGAARN c1ccc2c(c1)CNc1ccccc1C2 Oc1ccc(-c2ccccc2F)cc1 ZINC000001595367 45/60/76/169456076 FEHGAYLOAATVGN-UHFFFAOYSA-N 0 188.201 AG 3.198 0 Anodyne ref AGAARN Oc1ccc(-c2ccccc2F)cc1 Cc1cc(C)c(CCl)c(C)c1 ZINC000001598583 18/28/27/560182827 UNRGEIXQCZHICP-UHFFFAOYSA-N 0 168.667 AG 3.351 0 Reactive ref AGGARN Cc1cc(C)c(CCl)c(C)c1 in-vitro CC(=O)c1ccc(Cl)cc1Cl ZINC000001665976 32/38/34/166323834 XMCRWEBERCXJCH-UHFFFAOYSA-N 0 189.041 AG 3.196 0 Anodyne ref AGAARN CC(=O)c1ccc(Cl)cc1Cl CCCCCc1ccc(C(=O)O)cc1 ZINC000001674008 95/69/13/342956913 CWYNKKGQJYAHQG-UHFFFAOYSA-N -1 192.258 AG 3.118 0 Anodyne ref AGAARM CCCCCc1ccc(C(=O)[O-])cc1 Cc1ccc2c(C)cccc2c1 ZINC000001684247 84/72/26/168847226 CBMXCNPQDUJNHT-UHFFFAOYSA-N 0 156.228 AG 3.457 0 Anodyne ref AGAARN Cc1ccc2c(C)cccc2c1 in-vitro c1ccc(COCc2ccccc2)cc1 ZINC000001687322 41/14/10/574411410 MHDVGSVTJDSBDK-UHFFFAOYSA-N 0 198.265 AG 3.403 0 Anodyne ref AGAARN c1ccc(COCc2ccccc2)cc1 in-man endogenous CCCCC(=O)c1ccccc1 ZINC000001689463 84/44/31/166844431 XKGLSKVNOSHTAD-UHFFFAOYSA-N 0 162.232 AG 3.06 0 Anodyne ref AGAARN CCCCC(=O)c1ccccc1 in-man endogenous Cc1ccc2ccccc2c1C ZINC000001689808 95/86/81/342958681 QNLZIZAQLLYXTC-UHFFFAOYSA-N 0 156.228 AG 3.457 0 Anodyne ref AGAARN Cc1ccc2ccccc2c1C in-vitro Cc1ccc(Br)cc1C ZINC000001690022 00/08/57/171000857 QOGHRLGTXVMRLM-UHFFFAOYSA-N 0 185.064 AG 3.066 0 Anodyne ref AGAARN Cc1ccc(Br)cc1C Cc1cc(C)c2ccccc2c1 ZINC000001694147 95/96/43/342959643 QHJMFSMPSZREIF-UHFFFAOYSA-N 0 156.228 AG 3.457 0 Anodyne ref AGAARN Cc1cc(C)c2ccccc2c1 in-vitro CCCCCC1CCC(C(=O)O)CC1 ZINC000001697889 96/00/36/342960036 RVLAXPQGTRTHEV-UHFFFAOYSA-N -1 198.306 AG 3.458 0 Anodyne ref AGAARM CCCCCC1CCC(C(=O)[O-])CC1 FC(F)(F)c1ccccc1Cl ZINC000001706162 07/27/87/169072787 DGRVQOKCSKDWIH-UHFFFAOYSA-N 0 180.556 AG 3.359 0 Anodyne ref AGAARN FC(F)(F)c1ccccc1Cl C=Cc1ccc(C(C)C)cc1 ZINC000001846698 22/34/62/166223462 QQHQTCGEZWTSEJ-UHFFFAOYSA-N 0 146.233 AG 3.453 0 Anodyne ref AGAARN C=Cc1ccc(C(C)C)cc1 CCCCCc1ccc(O)cc1 ZINC000002018962 96/68/36/342966836 ZNPSUQQXTRRSBM-UHFFFAOYSA-N 0 164.248 AG 3.125 0 Anodyne ref AGAARN CCCCCc1ccc(O)cc1 in-vitro CCCOc1ccc(C(=O)CC)cc1 ZINC000002089062 01/96/15/167019615 WRMLGNJEOPKSSD-UHFFFAOYSA-N 0 192.258 AG 3.068 0 Anodyne ref AGAARN CCCOc1ccc(C(=O)CC)cc1 CCCCC1CCC(C(=O)O)CC1 ZINC000002522862 97/41/91/342974191 BALGERHMIXFENA-UHFFFAOYSA-N -1 184.279 AG 3.068 0 Anodyne ref AGAARM CCCCC1CCC(C(=O)[O-])CC1 O=Cc1cccc(-c2cccs2)c1 ZINC000002525129 30/92/51/351309251 NTHCVKPOWDMRGY-UHFFFAOYSA-N 0 188.251 AG 3.228 0 Anodyne ref AGAARN O=Cc1cccc(-c2cccs2)c1 Nc1ccccc1-c1ccc(F)cc1 ZINC000002574097 29/78/92/169297892 OIRYNNTWJJMYNB-UHFFFAOYSA-N 0 187.217 AG 3.075 0 Anodyne ref AGAARN Nc1ccccc1-c1ccc(F)cc1 Cc1ccc2nc(Cl)ccc2c1 ZINC000003164729 85/53/80/168855380 FHHZTIXPIXHMLC-UHFFFAOYSA-N 0 177.634 AG 3.197 0 Anodyne ref AGAARN Cc1ccc2nc(Cl)ccc2c1 Fc1ccccc1[C@H]1CCCCCN1 ZINC000003734957 08/95/11/169089511 IPRHCTINBVZBNC-GFCCVEGCSA-N 0 193.265 AG 3.03 3 Anodyne high AGAAHN Fc1ccccc1[C@H]1CCCCCN1 Fc1ccccc1[C@H]1CCCCCN1 ZINC000003734957 08/95/09/169089509 IPRHCTINBVZBNC-GFCCVEGCSA-N 1 193.265 AG 3.03 0 Anodyne ref AGAARO Fc1ccccc1[C@H]1CCCCC[NH2+]1 Fc1ccccc1[C@@H]1CCCCCN1 ZINC000003734958 08/72/62/169087262 IPRHCTINBVZBNC-LBPRGKRZSA-N 0 193.265 AG 3.03 3 Anodyne high AGAAHN Fc1ccccc1[C@@H]1CCCCCN1 Fc1ccccc1[C@@H]1CCCCCN1 ZINC000003734958 08/72/60/169087260 IPRHCTINBVZBNC-LBPRGKRZSA-N 1 193.265 AG 3.03 0 Anodyne ref AGAARO Fc1ccccc1[C@@H]1CCCCC[NH2+]1 C=CC(=C)C[C@H](NC)c1ccccc1 ZINC000004157109 20/46/50/171204650 BSRCEYPOWNXRKS-ZDUSSCGKSA-N 1 187.286 AG 3.079 0 Mild ref AGEARO C=CC(=C)C[C@H]([NH2+]C)c1ccccc1 C=CC(=C)C[C@@H](NC)c1ccccc1 ZINC000004157110 20/52/00/171205200 BSRCEYPOWNXRKS-CYBMUJFWSA-N 1 187.286 AG 3.079 0 Mild ref AGEARO C=CC(=C)C[C@@H]([NH2+]C)c1ccccc1 Cc1cccc(-c2ccc(C=O)cc2)c1 ZINC000004204288 85/84/74/168858474 LUJIYJCRJKYCRK-UHFFFAOYSA-N 0 196.249 AG 3.475 0 Anodyne ref AGAARN Cc1cccc(-c2ccc(C=O)cc2)c1 CC(=O)OC/C=C(/C)CCC=C(C)C ZINC000004528568 41/23/15/574412315 HIGQPQRQIQDZMP-FLIBITNWSA-N 0 196.29 AG 3.242 0 Anodyne ref AGAARN CC(=O)OC/C=C(/C)CCC=C(C)C in-man endogenous O=Cc1cccc2c1oc1ccccc12 ZINC000004559789 01/36/33/171013633 GQYTWBPRZFRASB-UHFFFAOYSA-N 0 196.205 AG 3.399 0 Anodyne ref AGAARN O=Cc1cccc2c1oc1ccccc12 C=C(C)CC1(CC(=C)C)CCCCN1 ZINC000005008381 11/77/16/166117716 FBFQSXCLIAATOF-UHFFFAOYSA-N 1 193.334 AG 3.431 0 Mild ref AGEARO C=C(C)CC1(CC(=C)C)CCCC[NH2+]1 Cc1ccccc1-c1ccccc1CN ZINC000005753012 00/76/76/343007676 KMKYKXAYRUYGKI-UHFFFAOYSA-N 1 197.281 AG 3.121 0 Anodyne ref AGAARO Cc1ccccc1-c1ccccc1C[NH3+] CCCCNCc1ccccc1Cl ZINC000005973592 01/06/72/343010672 PUEUFOKKVOOXEW-UHFFFAOYSA-N 0 197.709 AG 3.23 3 Anodyne high AGAAHN CCCCNCc1ccccc1Cl CCCCNCc1ccccc1Cl ZINC000005973592 01/06/71/343010671 PUEUFOKKVOOXEW-UHFFFAOYSA-N 1 197.709 AG 3.23 0 Anodyne ref AGAARO CCCC[NH2+]Cc1ccccc1Cl ClC(Cl)=C(Cl)Cl ZINC000008214691 02/14/13/171021413 CYTYCFOTNPOANT-UHFFFAOYSA-N 0 165.834 AG 3.068 0 Anodyne ref AGAARN ClC(Cl)=C(Cl)Cl in-man biogenic CC[C@@H](C)NCc1ccccc1Cl ZINC000008326037 35/63/13/351356313 AXSGEXKTBMNPPT-SECBINFHSA-N 0 197.709 AG 3.228 3 Anodyne high AGAAHN CC[C@@H](C)NCc1ccccc1Cl CC[C@@H](C)NCc1ccccc1Cl ZINC000008326037 35/63/11/351356311 AXSGEXKTBMNPPT-SECBINFHSA-N 1 197.709 AG 3.228 0 Anodyne ref AGAARO CC[C@@H](C)[NH2+]Cc1ccccc1Cl CC[C@H](C)NCc1ccccc1Cl ZINC000008326788 01/81/15/343018115 AXSGEXKTBMNPPT-VIFPVBQESA-N 0 197.709 AG 3.228 3 Anodyne high AGAAHN CC[C@H](C)NCc1ccccc1Cl CC[C@H](C)NCc1ccccc1Cl ZINC000008326788 01/81/12/343018112 AXSGEXKTBMNPPT-VIFPVBQESA-N 1 197.709 AG 3.228 0 Anodyne ref AGAARO CC[C@H](C)[NH2+]Cc1ccccc1Cl C/C(=N\O)c1ccc2ccccc2c1 ZINC000012362672 05/38/46/166053846 YRZUZUFUJBIBSV-UKTHLTGXSA-N 0 185.226 AG 3.038 0 Mild ref AGEARN C/C(=N\O)c1ccc2ccccc2c1 Nc1ccccc1-c1ccccc1F ZINC000013495671 29/82/59/169298259 FMELKKXQAQGQMA-UHFFFAOYSA-N 0 187.217 AG 3.075 0 Anodyne ref AGAARN Nc1ccccc1-c1ccccc1F Oc1ccc(-c2cccc(F)c2)cc1 ZINC000013840554 37/27/87/351372787 FJMDMKNUDRMOCB-UHFFFAOYSA-N 0 188.201 AG 3.198 0 Anodyne ref AGAARN Oc1ccc(-c2cccc(F)c2)cc1 Cc1ccc(N)c(OCCC(C)C)c1 ZINC000014629685 82/20/32/168822032 XHXBOHSLVXNGJL-UHFFFAOYSA-N 0 193.29 AG 3.002 0 Anodyne ref AGAARN Cc1ccc(N)c(OCCC(C)C)c1 Cc1cc(N)ccc1OCCC(C)C ZINC000014630457 03/98/56/343039856 DRAXYKJQRKFDHM-UHFFFAOYSA-N 0 193.29 AG 3.002 0 Anodyne ref AGAARN Cc1cc(N)ccc1OCCC(C)C CCCc1ccc(OCC)cc1 ZINC000014680510 10/29/22/167102922 WPAWAZLEZWMRKD-UHFFFAOYSA-N 0 164.248 AG 3.038 0 Anodyne ref AGABRN CCCc1ccc(OCC)cc1 Cc1cccc(-c2ccccc2O)c1 ZINC000016947275 04/49/54/343044954 FBMMSJUIGAXYJJ-UHFFFAOYSA-N 0 184.238 AG 3.368 0 Anodyne ref AGAARN Cc1cccc(-c2ccccc2O)c1 c1cc2cc(C3CC3)ccc2[nH]1 ZINC000016947427 38/17/81/351381781 TUEAWFOWZWBRBR-UHFFFAOYSA-N 0 157.216 AG 3.045 0 Anodyne ref AGAARN c1cc2cc(C3CC3)ccc2[nH]1 Oc1ccccc1-c1cccc(F)c1 ZINC000016948312 45/95/82/169459582 UGIXDTDMOHYTFP-UHFFFAOYSA-N 0 188.201 AG 3.198 0 Anodyne ref AGAARN Oc1ccccc1-c1cccc(F)c1 c1ccc2c(c1)ccc1ncccc12 ZINC000017432379 48/05/99/169480599 HCAUQPZEWLULFJ-UHFFFAOYSA-N 0 179.222 AG 3.388 0 Bother ref AGBARN c1ccc2c(c1)ccc1ncccc12 CN[C@@H](C)c1ccc2ccccc2c1 ZINC000022141185 03/57/67/168035767 VRPIUODNLOVPNH-JTQLQIEISA-N 1 185.27 AG 3.12 0 Anodyne ref AGAARO C[NH2+][C@@H](C)c1ccc2ccccc2c1 CN[C@H](C)c1ccc2ccccc2c1 ZINC000022141188 05/26/49/168052649 VRPIUODNLOVPNH-SNVBAGLBSA-N 1 185.27 AG 3.12 0 Anodyne ref AGAARO C[NH2+][C@H](C)c1ccc2ccccc2c1 Cc1ccc2[nH]c3ccncc3c2c1 ZINC000029062230 04/77/95/171047795 FWFZLMCEYFKUTG-UHFFFAOYSA-N 0 182.226 AG 3.025 3 Anodyne high AGABHN Cc1ccc2nc3cc[nH]cc-3c2c1 Cc1ccc2[nH]c3ccncc3c2c1 ZINC000029062230 04/77/90/171047790 FWFZLMCEYFKUTG-UHFFFAOYSA-N 1 182.226 AG 3.025 0 Anodyne ref AGABRO Cc1ccc2[nH]c3cc[nH+]cc3c2c1 c1ccc(-c2cc3c([nH]2)CCC3)cc1 ZINC000039270585 49/97/03/351499703 HHEUETIFXJDRCR-UHFFFAOYSA-N 0 183.254 AG 3.17 0 Anodyne ref AGABRN c1ccc(-c2cc3c([nH]2)CCC3)cc1 COc1ccc(-c2ccncc2)cc1C ZINC000047214229 24/32/84/168243284 GHPMUGSRJXRPOV-UHFFFAOYSA-N 0 199.253 AG 3.066 0 Anodyne ref AGAARN COc1ccc(-c2ccncc2)cc1C Brc1ccc(C2CC2)cc1 ZINC000059530900 10/18/61/171101861 JRDNBWVMEFUNCQ-UHFFFAOYSA-N 0 197.075 AG 3.327 0 Anodyne ref AGAARN Brc1ccc(C2CC2)cc1 in-vitro c1ccc2c(c1)[nH]c1ccccc12 ZINC000100009863 47/99/77/169479977 UJOBWOGCFQCDNV-UHFFFAOYSA-N 0 167.211 AG 3.321 0 Anodyne ref AGAARN c1ccc2c(c1)[nH]c1ccccc12 in-vivo C(=N/Cc1ccccc1)\c1ccccc1 ZINC000100058772 04/62/27/166046227 MIYKHJXFICMPOJ-RVDMUPIBSA-N 0 195.265 AG 3.306 3 Mild high AGEAHN C(=N/Cc1ccccc1)\c1ccccc1 C(=N/Cc1ccccc1)\c1ccccc1 ZINC000100058772 04/62/23/166046223 MIYKHJXFICMPOJ-RVDMUPIBSA-N 1 195.265 AG 3.306 0 Mild ref AGEARO C(=[NH+]/Cc1ccccc1)\c1ccccc1 Fc1cc(-c2ccc[nH]2)ccc1Cl ZINC000212414599 17/95/87/171179587 WGSTWEYOBXOLHJ-UHFFFAOYSA-N 0 195.624 AG 3.474 0 Anodyne ref AGAARN Fc1cc(-c2ccc[nH]2)ccc1Cl Cc1ccc(-c2ccc[nH]2)cc1F ZINC000226078205 49/20/30/344492030 VXFZDAJVRQZCOD-UHFFFAOYSA-N 0 175.206 AG 3.129 0 Anodyne ref AGAARN Cc1ccc(-c2ccc[nH]2)cc1F O/N=C1\CCC/C=C/CCCC1 ZINC000536553516 66/71/08/325667108 XURNXLJOKWVOMC-GQHHTFAOSA-N 0 167.252 AG 3.117 0 Mild ref AGEARN O/N=C1\CCC/C=C/CCCC1