Cc1cc(=S)[nH]c2ccccc12 ZINC000000126110 92/72/53/342927253 OJOPTXKXKPMMGC-UHFFFAOYSA-N -1 175.256 AG 3.206 3 Anodyne high AGAAHM Cc1cc(=S)[n-]c2ccccc12 Cc1cc(=S)[nH]c2ccccc12 ZINC000000126110 92/72/50/342927250 OJOPTXKXKPMMGC-UHFFFAOYSA-N -1 175.256 AG 3.206 0 Anodyne ref AGAARM Cc1cc(=S)[nH]c2ccccc12 O=C(O)c1ccccc1-c1ccccc1 ZINC000000155990 92/89/66/342928966 ILYSAKHOYBPSPC-UHFFFAOYSA-N -1 198.221 AG 3.052 0 Anodyne ref AGAARM O=C([O-])c1ccccc1-c1ccccc1 O=C(O)c1ccc(-c2ccccc2)cc1 ZINC000000157472 35/74/38/169357438 NNJMFJSKMRYHSR-UHFFFAOYSA-N -1 198.221 AG 3.052 0 Anodyne ref AGAARM O=C([O-])c1ccc(-c2ccccc2)cc1 Nc1ccc(Oc2ccccc2)cc1 ZINC000000240989 29/31/87/169293187 WOYZXEVUWXQVNV-UHFFFAOYSA-N 0 185.226 AG 3.061 0 Clean ref AGCARN Nc1ccc(Oc2ccccc2)cc1 CC(C)n1cc(C=O)c2ccccc21 ZINC000000309087 64/93/83/166649383 AEECOZTYVNXNDQ-UHFFFAOYSA-N 0 187.242 AG 3.035 0 Anodyne ref AGAARN CC(C)n1cc(C=O)c2ccccc21 N#CCc1c(Cl)cccc1Cl ZINC000000388165 27/68/90/351276890 AOEJUUCUKRUCEF-UHFFFAOYSA-N 0 186.041 AG 3.059 0 Mild ref AGEARN N#CCc1c(Cl)cccc1Cl Cc1cc(Cl)nc2ccccc12 ZINC000000404326 93/84/51/342938451 PFEIMKNQOIFKSW-UHFFFAOYSA-N 0 177.634 AG 3.197 0 Anodyne ref AGAARN Cc1cc(Cl)nc2ccccc12 Clc1nc(-c2ccccc2)cs1 ZINC000000406856 93/89/75/342938975 PNWMACLGSAOQCI-UHFFFAOYSA-N 0 195.674 AG 3.464 0 Anodyne ref AGAARN Clc1nc(-c2ccccc2)cs1 CC(C)(C)Cc1nc2ccccc2[nH]1 ZINC000000572583 35/59/61/166355961 CVJIEBDNQRFHOR-UHFFFAOYSA-N 1 188.274 AG 3.152 2 Anodyne low AGAALO CC(C)(C)Cc1[nH]c2ccccc2[nH+]1 CC(C)(C)Cc1nc2ccccc2[nH]1 ZINC000000572583 35/59/57/166355957 CVJIEBDNQRFHOR-UHFFFAOYSA-N 0 188.274 AG 3.152 0 Anodyne ref AGAARN CC(C)(C)Cc1nc2ccccc2[nH]1 C[C@H](Nc1ccccc1)c1cccnc1 ZINC000000586718 94/11/82/342941182 HLOSIEUNEDTQHV-NSHDSACASA-N 0 198.269 AG 3.255 0 Anodyne ref AGAARN C[C@H](Nc1ccccc1)c1cccnc1 C[C@@H](Nc1ccccc1)c1cccnc1 ZINC000000586719 38/61/69/168386169 HLOSIEUNEDTQHV-LLVKDONJSA-N 0 198.269 AG 3.255 0 Anodyne ref AGAARN C[C@@H](Nc1ccccc1)c1cccnc1 C[C@H](Nc1ccccc1)c1ccccn1 ZINC000000798238 94/12/26/342941226 OTQPFEBBTYKNCP-NSHDSACASA-N 0 198.269 AG 3.255 0 Anodyne ref AGAARN C[C@H](Nc1ccccc1)c1ccccn1 C[C@@H](Nc1ccccc1)c1ccccn1 ZINC000000798240 38/51/88/168385188 OTQPFEBBTYKNCP-LLVKDONJSA-N 0 198.269 AG 3.255 0 Anodyne ref AGAARN C[C@@H](Nc1ccccc1)c1ccccn1 CC(=O)c1ccc2ccccc2c1 ZINC000000967335 41/11/11/574411111 XSAYZAUNJMRRIR-UHFFFAOYSA-N 0 170.211 AG 3.042 0 Anodyne ref AGAARN CC(=O)c1ccc2ccccc2c1 in-man endogenous Oc1ccccc1-c1ccccc1 ZINC000000968134 45/99/31/169459931 LLEMOWNGBBNAJR-UHFFFAOYSA-N 0 170.211 AG 3.059 0 Anodyne ref AGAARN Oc1ccccc1-c1ccccc1 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 CC(=O)c1ccc2c3c(cccc13)CC2 ZINC000000970398 32/71/81/166327181 SYGRLGANSVWJGM-UHFFFAOYSA-N 0 196.249 AG 3.141 0 Anodyne ref AGAARN CC(=O)c1ccc2c3c(cccc13)CC2 CC(C)c1ccc(C(C)(C)CO)cc1 ZINC000001082466 62/92/61/166629261 VTASMXXAEGVHRD-UHFFFAOYSA-N 0 192.302 AG 3.08 0 Anodyne ref AGAARN CC(C)c1ccc(C(C)(C)CO)cc1 O=C1c2ccccc2C[C@H]2CC=CC[C@H]12 ZINC000001229963 39/42/23/169394223 BNTGBPZTDZWKFA-YPMHNXCESA-N 0 198.265 AG 3.008 0 Anodyne ref AGAARN O=C1c2ccccc2C[C@H]2CC=CC[C@H]12 Nc1ccc(C2CCCCC2)cc1 ZINC000001231960 29/08/81/169290881 JLNMBIKJQAKQBH-UHFFFAOYSA-N 0 175.275 AG 3.317 0 Anodyne ref AGAARN Nc1ccc(C2CCCCC2)cc1 O=C(c1ccccc1)C1CCCCC1 ZINC000001433380 36/27/54/169362754 BMFYCFSWWDXEPB-UHFFFAOYSA-N 0 188.27 AG 3.45 0 Anodyne ref AGAARN O=C(c1ccccc1)C1CCCCC1 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 C=CC(=C)CCC=C(C)C ZINC000001530331 99/77/46/170997746 UAHWPYUMFXYFJY-UHFFFAOYSA-N 0 136.238 AG 3.475 0 Mild ref AGEARN C=CC(=C)CCC=C(C)C in-man endogenous CCCCCCc1ccc(O)cc1O ZINC000001576892 85/86/33/166858633 WFJIVOKAWHGMBH-UHFFFAOYSA-N 0 194.274 AG 3.221 0 Anodyne ref AGAARN CCCCCCc1ccc(O)cc1O in-man endogenous C=CCCCCCCCCC(=O)O ZINC000001577120 20/73/02/171207302 FRPZMMHWLSIFAZ-UHFFFAOYSA-N -1 184.279 AG 3.378 0 Mild ref AGEARM C=CCCCCCCCCC(=O)[O-] world endogenous C=CCCCCCC ZINC000001586749 59/52/45/325595245 KWKAKUADMBZCLK-UHFFFAOYSA-N 0 112.216 AG 3.143 0 Mild ref AGEARN C=CCCCCCC in-man endogenous C=CCCCCCCCCC(=O)OC ZINC000001591830 11/33/12/527113312 KISVAASFGZJBCY-UHFFFAOYSA-N 0 198.306 AG 3.466 0 Mild ref AGEARN C=CCCCCCCCCC(=O)OC in-man endogenous C/C=C(C)/C=C/C=C(C)C ZINC000001599076 06/00/89/166060089 GQVMHMFBVWSSPF-SOYUKNQTSA-N 0 136.238 AG 3.475 0 Anodyne ref AGAARN C/C=C(C)/C=C/C=C(C)C in-vitro biogenic 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 ClC1(Cl)C[C@@H]1c1ccccc1 ZINC000001666527 95/55/50/342955550 WLWFQGXZIDYWQF-MRVPVSSYSA-N 0 187.069 AG 3.348 0 Anodyne ref AGAARN ClC1(Cl)C[C@@H]1c1ccccc1 Sc1ccc2ccccc2c1 ZINC000001680382 41/14/22/574411422 RFCQDOVPMUSZMN-UHFFFAOYSA-N 0 160.241 AG 3.129 2 Anodyne low AGAALN Sc1ccc2ccccc2c1 in-man endogenous Sc1ccc2ccccc2c1 ZINC000001680382 41/14/21/574411421 RFCQDOVPMUSZMN-UHFFFAOYSA-N -1 160.241 AG 3.129 0 Anodyne ref AGAARM [S-]c1ccc2ccccc2c1 in-man endogenous CC(=O)c1cccc2ccccc12 ZINC000001688258 32/85/11/166328511 QQLIGMASAVJVON-UHFFFAOYSA-N 0 170.211 AG 3.042 0 Anodyne ref AGAARN CC(=O)c1cccc2ccccc12 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 CCCCCOc1ccc(C=O)cc1 ZINC000001695467 02/09/07/491020907 YAPVGSXODFOBBR-UHFFFAOYSA-N 0 192.258 AG 3.068 0 Anodyne ref AGAARN CCCCCOc1ccc(C=O)cc1 CCCCCCC1=CCCC1=O ZINC000001718848 96/20/40/342962040 VGECIEOJXLMWGO-UHFFFAOYSA-N 0 166.264 AG 3.246 0 Mild ref AGEARN CCCCCCC1=CCCC1=O ClC12CC3CC(CC(C3)C1)C2 ZINC000001727389 00/22/72/171002272 OZNXTQSXSHODFR-UHFFFAOYSA-N 0 170.683 AG 3.194 0 Anodyne ref AGAARN ClC12CC3CC(CC(C3)C1)C2 CCCCCCCC[C@H]1C[C@H]1C(=O)O ZINC000002025156 96/72/57/342967257 FLZRNGWKTVAXBN-WDEREUQCSA-N -1 198.306 AG 3.458 0 Mild ref AGEARM CCCCCCCC[C@H]1C[C@H]1C(=O)[O-] in-vitro CCCCCCCC[C@@H]1C[C@H]1C(=O)O ZINC000002025160 96/73/20/342967320 FLZRNGWKTVAXBN-GHMZBOCLSA-N -1 198.306 AG 3.458 0 Mild ref AGEARM CCCCCCCC[C@@H]1C[C@H]1C(=O)[O-] in-vitro CCCCCCCC[C@H]1C[C@@H]1C(=O)O ZINC000002025162 96/72/24/342967224 FLZRNGWKTVAXBN-QWRGUYRKSA-N -1 198.306 AG 3.458 0 Mild ref AGEARM CCCCCCCC[C@H]1C[C@@H]1C(=O)[O-] in-vitro CCCCCCCC[C@@H]1C[C@@H]1C(=O)O ZINC000002025164 96/71/39/342967139 FLZRNGWKTVAXBN-MNOVXSKESA-N -1 198.306 AG 3.458 0 Mild ref AGEARM CCCCCCCC[C@@H]1C[C@@H]1C(=O)[O-] in-vitro CCCCCCC[C@@H]1CCCC(=O)O1 ZINC000002031331 96/74/95/342967495 QRPLZGZHJABGRS-LLVKDONJSA-N 0 198.306 AG 3.443 0 Mild ref AGEARN CCCCCCC[C@@H]1CCCC(=O)O1 in-man endogenous CCCCCCC(=O)c1ccccn1 ZINC000002077789 00/50/38/171005038 RDLKKRWBZLFOAU-UHFFFAOYSA-N 0 191.274 AG 3.235 0 Anodyne ref AGAARN CCCCCCC(=O)c1ccccn1 C=CCCCCCCCC(=O)OC ZINC000002124171 22/07/64/171220764 SBIGSHCJXYGFMX-UHFFFAOYSA-N 0 184.279 AG 3.076 0 Mild ref AGEARN C=CCCCCCCCC(=O)OC C=C(C)C/C(C=O)=C/c1ccccc1 ZINC000002124698 11/43/87/166114387 NLEIERSWYUVGJF-LCYFTJDESA-N 0 186.254 AG 3.235 0 Reactive ref AGGARN C=C(C)C/C(C=O)=C/c1ccccc1 CC(C)CC[C@@H](CCN)c1ccco1 ZINC000002126019 30/43/28/351304328 YOQCIXGNPYEOLZ-NSHDSACASA-N 1 195.306 AG 3.148 0 Anodyne ref AGAARO CC(C)CC[C@@H](CC[NH3+])c1ccco1 CC(C)CC[C@H](CCN)c1ccco1 ZINC000002126020 30/41/29/351304129 YOQCIXGNPYEOLZ-LLVKDONJSA-N 1 195.306 AG 3.148 0 Anodyne ref AGAARO CC(C)CC[C@H](CC[NH3+])c1ccco1 Oc1ccc2c(c1)[nH]c1ccccc12 ZINC000002132858 30/38/53/351303853 GWPGDZPXOZATKL-UHFFFAOYSA-N 0 183.21 AG 3.027 0 Anodyne ref AGAARN Oc1ccc2c(c1)[nH]c1ccccc12 CCCCCC[C@H]1CCCC1=O ZINC000002169597 97/08/75/342970875 JTHVYOIHZNYRCC-JTQLQIEISA-N 0 168.28 AG 3.326 0 Anodyne ref AGAARN CCCCCC[C@H]1CCCC1=O CCCCCC[C@@H]1CCCC1=O ZINC000002169599 97/08/02/342970802 JTHVYOIHZNYRCC-SNVBAGLBSA-N 0 168.28 AG 3.326 0 Anodyne ref AGAARN CCCCCC[C@@H]1CCCC1=O O[C@@H]1CCCC[C@@H]1C1=CCCCC1 ZINC000002289123 30/50/52/351305052 AWDPUMYRKBQMIL-VXGBXAGGSA-N 0 180.291 AG 3.038 0 Anodyne ref AGAARN O[C@@H]1CCCC[C@@H]1C1=CCCCC1 O[C@@H]1CCCC[C@H]1C1=CCCCC1 ZINC000002289124 30/55/41/351305541 AWDPUMYRKBQMIL-NWDGAFQWSA-N 0 180.291 AG 3.038 0 Anodyne ref AGAARN O[C@@H]1CCCC[C@H]1C1=CCCCC1 O[C@H]1CCCC[C@@H]1C1=CCCCC1 ZINC000002289125 30/52/23/351305223 AWDPUMYRKBQMIL-NEPJUHHUSA-N 0 180.291 AG 3.038 0 Anodyne ref AGAARN O[C@H]1CCCC[C@@H]1C1=CCCCC1 O[C@H]1CCCC[C@H]1C1=CCCCC1 ZINC000002289126 30/54/52/351305452 AWDPUMYRKBQMIL-RYUDHWBXSA-N 0 180.291 AG 3.038 0 Anodyne ref AGAARN O[C@H]1CCCC[C@H]1C1=CCCCC1 Cc1cc(Cl)c2cc(F)ccc2n1 ZINC000002564315 97/73/77/342977377 GMMVVJJBQBYMNZ-UHFFFAOYSA-N 0 195.624 AG 3.336 0 Anodyne ref AGAARN Cc1cc(Cl)c2cc(F)ccc2n1 Cc1cc(Cl)c2cccc(F)c2n1 ZINC000002564318 97/71/65/342977165 PKLIYBDVJXLAHP-UHFFFAOYSA-N 0 195.624 AG 3.336 0 Anodyne ref AGAARN Cc1cc(Cl)c2cccc(F)c2n1 Fc1ccc2nccc(Cl)c2c1 ZINC000002565170 08/52/34/169085234 CKTQPWIDUQGUGG-UHFFFAOYSA-N 0 181.597 AG 3.027 0 Anodyne ref AGAARN Fc1ccc2nccc(Cl)c2c1 Fc1cccc2c(Cl)ccnc12 ZINC000002565171 08/75/19/169087519 NUIMKHDPMIPYFI-UHFFFAOYSA-N 0 181.597 AG 3.027 0 Anodyne ref AGAARN Fc1cccc2c(Cl)ccnc12 CC1=Nc2ccccc2C1(C)C ZINC000003860805 74/02/73/166740273 FLHJIAFUWHPJRT-UHFFFAOYSA-N 0 159.232 AG 3.07 0 Anodyne ref AGAARN CC1=Nc2ccccc2C1(C)C CC(C)C[C@@H]1C[C@H](C(C)C)C[C@H](O)C1 ZINC000003881989 32/27/45/351322745 MCWJUBQOTUYWAC-FRRDWIJNSA-N 0 198.35 AG 3.466 0 Anodyne ref AGAARN CC(C)C[C@@H]1C[C@H](C(C)C)C[C@H](O)C1 CC(C)C[C@H]1C[C@H](C(C)C)C[C@H](O)C1 ZINC000003881990 49/95/78/166499578 MCWJUBQOTUYWAC-RWMBFGLXSA-N 0 198.35 AG 3.466 0 Anodyne ref AGAARN CC(C)C[C@H]1C[C@H](C(C)C)C[C@H](O)C1 CC(C)C[C@H]1C[C@@H](O)C[C@H](C(C)C)C1 ZINC000003881991 32/26/90/351322690 MCWJUBQOTUYWAC-JHJVBQTASA-N 0 198.35 AG 3.466 0 Anodyne ref AGAARN CC(C)C[C@H]1C[C@@H](O)C[C@H](C(C)C)C1 CC(C)C[C@@H]1C[C@@H](O)C[C@H](C(C)C)C1 ZINC000003881992 32/26/84/351322684 MCWJUBQOTUYWAC-YNEHKIRRSA-N 0 198.35 AG 3.466 0 Anodyne ref AGAARN CC(C)C[C@@H]1C[C@@H](O)C[C@H](C(C)C)C1 N[C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1 ZINC000003882994 26/08/82/169260882 RNIDTNZHNRWZFL-WXHSDQCUSA-N 1 191.318 AG 3.004 0 Anodyne ref AGAARO [NH3+][C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1 N[C@H]1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2 ZINC000003882995 28/13/43/169281343 RNIDTNZHNRWZFL-UHTWSYAYSA-N 1 191.318 AG 3.004 0 Anodyne ref AGAARO [NH3+][C@H]1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2 Oc1ccc2oc3ccccc3c2c1 ZINC000003882996 32/27/49/351322749 HGIDRHWWNZRUEP-UHFFFAOYSA-N 0 184.194 AG 3.292 0 Anodyne ref AGAARN Oc1ccc2oc3ccccc3c2c1 in-vitro Nc1ccc2c(c1)oc1ccccc12 ZINC000003900831 29/46/60/169294660 GHQCIALFYKYZGS-UHFFFAOYSA-N 0 183.21 AG 3.168 0 Anodyne ref AGAARN Nc1ccc2c(c1)oc1ccccc12 Cc1cc(C=O)c(C)n1C1CCCC1 ZINC000004476041 61/02/02/524610202 VEJZOGKWLNXARJ-UHFFFAOYSA-N 0 191.274 AG 3.033 0 Anodyne ref AGAARN Cc1cc(C=O)c(C)n1C1CCCC1 c1ccc2c3c([nH]c2c1)CCCCC3 ZINC000005517707 34/57/01/351345701 XZUJMYLNFZHNLP-UHFFFAOYSA-N 0 185.27 AG 3.437 0 Anodyne ref AGAARN c1ccc2c3c([nH]c2c1)CCCCC3 Cc1cc(=S)c2ccccc2[nH]1 ZINC000008462088 01/86/79/343018679 FQKLIBNGRKRDCL-UHFFFAOYSA-N 0 175.256 AG 3.206 0 Anodyne ref AGAARN Cc1cc(=S)c2ccccc2[nH]1 c1ccc2c(-c3cc[nH]n3)cccc2c1 ZINC000015022289 37/77/26/351377726 TVZLXTOULIAGKU-UHFFFAOYSA-N 0 194.237 AG 3.23 0 Anodyne ref AGAARN c1ccc2c(-c3cc[nH]n3)cccc2c1 c1ccc2cc(-c3cc[nH]n3)ccc2c1 ZINC000016123986 48/10/77/169481077 CDBVYNAEDCHKAV-UHFFFAOYSA-N 0 194.237 AG 3.23 0 Anodyne ref AGAARN c1ccc2cc(-c3cc[nH]n3)ccc2c1 c1ccc2c(c1)ccc1ncccc12 ZINC000017432379 48/05/99/169480599 HCAUQPZEWLULFJ-UHFFFAOYSA-N 0 179.222 AG 3.388 0 Bother ref AGBARN c1ccc2c(c1)ccc1ncccc12 Cc1n[nH]c(-c2ccccc2)c1Cl ZINC000038855641 19/10/72/343191072 JAOMICJGLIWHPJ-UHFFFAOYSA-N 0 192.649 AG 3.039 0 Anodyne ref AGAARN Cc1[nH]nc(-c2ccccc2)c1Cl ClC1(Cl)C[C@H]1c1ccccc1 ZINC000049538681 09/46/09/171094609 WLWFQGXZIDYWQF-QMMMGPOBSA-N 0 187.069 AG 3.348 0 Anodyne ref AGAARN ClC1(Cl)C[C@H]1c1ccccc1 O=C1CCCCc2c1[nH]c1ccccc21 ZINC000061714999 37/20/32/169372032 PHIOOOPODSRCSJ-UHFFFAOYSA-N 0 199.253 AG 3.077 0 Anodyne ref AGAARN O=C1CCCCc2c1[nH]c1ccccc21 c1ccc2[nH]c(C3CC3)cc2c1 ZINC000061715008 58/38/93/351583893 INCAQIRDTKGRNM-UHFFFAOYSA-N 0 157.216 AG 3.045 0 Anodyne ref AGAARN c1ccc2[nH]c(C3CC3)cc2c1 CCCCCCC[C@H]1CCCC(=O)O1 ZINC000085835668 64/76/36/343647636 QRPLZGZHJABGRS-NSHDSACASA-N 0 198.306 AG 3.443 0 Mild ref AGEARN CCCCCCC[C@H]1CCCC(=O)O1 in-man endogenous