Cc1cc(O)cc(C)c1Cl ZINC000000001132 92/38/29/342923829 OSDLLIBGSJNGJE-UHFFFAOYSA-N 0 156.612 AF 2.662 0 Anodyne ref AFAARN Cc1cc(O)cc(C)c1Cl fda Oc1ccc(Cl)c2cccnc12 ZINC000000001209 92/37/99/342923799 CTQMJYWDVABFRZ-UHFFFAOYSA-N -1 179.606 AF 2.594 3 Anodyne high AFAAHM [O-]c1ccc(Cl)c2cccnc12 in-man Oc1ccc(Cl)c2cccnc12 ZINC000000001209 92/37/97/342923797 CTQMJYWDVABFRZ-UHFFFAOYSA-N 0 179.606 AF 2.594 0 Anodyne ref AFAARN Oc1ccc(Cl)c2cccnc12 in-man Clc1nnc(Cl)c2ccccc12 ZINC000000039640 02/81/54/169028154 ODCNAEMHGMYADO-UHFFFAOYSA-N 0 199.04 AF 2.937 0 Anodyne ref AFAARN Clc1nnc(Cl)c2ccccc12 Oc1ccc(/N=C/c2cccnc2)cc1 ZINC000000045935 26/80/84/351268084 AJLFEWZCUAQSFP-NTEUORMPSA-N -1 198.225 AF 2.538 3 Mild high AFEAHM [O-]c1ccc(/N=C/c2cccnc2)cc1 Oc1ccc(/N=C/c2cccnc2)cc1 ZINC000000045935 26/80/76/351268076 AJLFEWZCUAQSFP-NTEUORMPSA-N -1 198.225 AF 2.538 0 Mild ref AFEARM Oc1ccc(/N=C/c2cccnc2)cc1 CN(C)c1ccc(-c2ccncc2)cc1 ZINC000000051417 92/49/75/342924975 JJCFKNYYQZDTMT-UHFFFAOYSA-N 0 198.269 AF 2.815 0 Anodyne ref AFAARN CN(C)c1ccc(-c2ccncc2)cc1 O=Cc1cc2ccccc2nc1Cl ZINC000000061503 40/41/99/169404199 SDKQWXCBSNMYBN-UHFFFAOYSA-N 0 191.617 AF 2.701 0 Anodyne ref AFAARN O=Cc1cc2ccccc2nc1Cl CNCc1cc2ccccc2s1 ZINC000000064947 01/69/01/168016901 FKHVKIIMXLUFHI-UHFFFAOYSA-N 1 177.272 AF 2.621 0 Anodyne ref AFAARO C[NH2+]Cc1cc2ccccc2s1 FC(F)(F)c1nc2ccccc2[nH]1 ZINC000000073738 92/58/73/342925873 MXFMPTXDHSDMTI-UHFFFAOYSA-N 0 186.136 AF 2.582 0 Anodyne ref AFAARN FC(F)(F)c1nc2ccccc2[nH]1 in-vitro CC(=O)c1ccc(Br)cc1 ZINC000000080820 32/18/17/166321817 WYECURVXVYPVAT-UHFFFAOYSA-N 0 199.047 AF 2.652 0 Anodyne ref AFAARN CC(=O)c1ccc(Br)cc1 in-vitro Brc1ccc2[nH]ccc2c1 ZINC000000081120 92/58/42/342925842 VXWVFZFZYXOBTA-UHFFFAOYSA-N 0 196.047 AF 2.93 0 Anodyne ref AFAARN Brc1ccc2[nH]ccc2c1 in-vitro Nc1cccc(OCc2ccccc2)c1 ZINC000000119243 29/68/55/169296855 IGPFOKFDBICQMC-UHFFFAOYSA-N 0 199.253 AF 2.848 0 Anodyne ref AFAARN Nc1cccc(OCc2ccccc2)c1 Nc1ccc(OCc2ccccc2)cc1 ZINC000000119304 29/24/55/169292455 FIIDVVUUWRJXLF-UHFFFAOYSA-N 0 199.253 AF 2.848 0 Clean ref AFCARN Nc1ccc(OCc2ccccc2)cc1 O=C(Nc1ccccc1)c1ccccc1 ZINC000000142820 33/22/08/169332208 ZVSKZLHKADLHSD-UHFFFAOYSA-N 0 197.237 AF 2.939 0 Anodyne ref AFAARN O=C(Nc1ccccc1)c1ccccc1 CC(=O)c1ccc2ccccc2c1O ZINC000000154709 32/72/09/166327209 JBGJVMVWYWUVOW-UHFFFAOYSA-N -1 186.21 AF 2.748 3 Anodyne high AFAAHM CC(=O)c1ccc2ccccc2c1[O-] CC(=O)c1ccc2ccccc2c1O ZINC000000154709 32/72/05/166327205 JBGJVMVWYWUVOW-UHFFFAOYSA-N 0 186.21 AF 2.748 0 Anodyne ref AFAARN CC(=O)c1ccc2ccccc2c1O COc1ccc(C=O)cc1C(C)(C)C ZINC000000155407 24/89/24/168248924 KHDRYKVXOFJZGS-UHFFFAOYSA-N 0 192.258 AF 2.805 0 Anodyne ref AFAARN COc1ccc(C=O)cc1C(C)(C)C O=[N+]([O-])c1ccc(Cl)c(Cl)c1 ZINC000000155631 27/17/08/351271708 NTBYINQTYWZXLH-UHFFFAOYSA-N 0 192.001 AF 2.902 0 Bother ref AFBARN O=[N+]([O-])c1ccc(Cl)c(Cl)c1 N#CCc1ccccc1Br ZINC000000157212 10/34/44/169103444 BVCOJESIQPNOIF-UHFFFAOYSA-N 0 196.047 AF 2.515 0 Mild ref AFEARN N#CCc1ccccc1Br Nc1ccc(Cl)cc1Cl ZINC000000157569 92/93/58/342929358 KQCMTOWTPBNWDB-UHFFFAOYSA-N 0 162.019 AF 2.576 0 Anodyne ref AFAARN Nc1ccc(Cl)cc1Cl in-vitro Nc1cc(Cl)cc(Cl)c1 ZINC000000157609 28/64/52/169286452 UQRLKWGPEVNVHT-UHFFFAOYSA-N 0 162.019 AF 2.576 0 Anodyne ref AFAARN Nc1cc(Cl)cc(Cl)c1 in-vitro N#Cc1cccc(C(F)(F)F)c1 ZINC000000159801 12/49/36/169124936 OGOBINRVCUWLGN-UHFFFAOYSA-N 0 171.121 AF 2.577 0 Mild ref AFEARN N#Cc1cccc(C(F)(F)F)c1 CCCC(=O)c1ccc(OC)cc1 ZINC000000163628 83/52/60/166835260 JLCDSZXBELPBRD-UHFFFAOYSA-N 0 178.231 AF 2.678 0 Anodyne ref AFAARN CCCC(=O)c1ccc(OC)cc1 c1cnc2c(c1)ccc1cccnc12 ZINC000000164363 93/05/69/342930569 DGEZNRSVGBDHLK-UHFFFAOYSA-N 0 180.21 AF 2.783 0 Bother ref AFBARN c1cnc2c(c1)ccc1cccnc12 metabolite in-vivo Fc1cc(F)cc(Br)c1 ZINC000000164583 08/11/82/169081182 JHLKSIOJYMGSMB-UHFFFAOYSA-N 0 192.99 AF 2.727 0 Anodyne ref AFAARN Fc1cc(F)cc(Br)c1 Fc1ccc(Br)cc1F ZINC000000164754 93/03/52/342930352 YMQPKONILWWJQG-UHFFFAOYSA-N 0 192.99 AF 2.727 0 Anodyne ref AFAARN Fc1ccc(Br)cc1F Oc1c(Cl)cccc1Cl ZINC000000164836 93/04/68/342930468 HOLHYSJJBXSLMV-UHFFFAOYSA-N 0 163.003 AF 2.699 2 Anodyne low AFAALN Oc1c(Cl)cccc1Cl in-vitro Oc1c(Cl)cccc1Cl ZINC000000164836 93/04/65/342930465 HOLHYSJJBXSLMV-UHFFFAOYSA-N -1 163.003 AF 2.699 0 Anodyne ref AFAARM [O-]c1c(Cl)cccc1Cl in-vitro N#CCc1cccc(C(F)(F)F)c1 ZINC000000164848 10/37/37/169103737 JOIYKSLWXLFGGR-UHFFFAOYSA-N 0 185.148 AF 2.771 0 Mild ref AFEARN N#CCc1cccc(C(F)(F)F)c1 N#CCc1ccc(Br)cc1 ZINC000000164864 10/29/75/169102975 MFHFWRBXPQDZSA-UHFFFAOYSA-N 0 196.047 AF 2.515 0 Mild ref AFEARN N#CCc1ccc(Br)cc1 in-vitro O=C(O)c1cc2cc(Cl)ccc2[nH]1 ZINC000000164954 35/63/84/169356384 FUQOTYRCMBZFOL-UHFFFAOYSA-N -1 195.605 AF 2.519 0 Anodyne ref AFAARM O=C([O-])c1cc2cc(Cl)ccc2[nH]1 in-vitro O=Cc1cccc(C(F)(F)F)c1 ZINC000000164958 93/05/21/342930521 NMTUHPSKJJYGML-UHFFFAOYSA-N 0 174.121 AF 2.518 0 Anodyne ref AFAARN O=Cc1cccc(C(F)(F)F)c1 Nc1ccc(C(F)(F)F)cc1Cl ZINC000000165070 29/14/32/169291432 MBBUTABXEITVNY-UHFFFAOYSA-N 0 195.571 AF 2.941 0 Anodyne ref AFAARN Nc1ccc(C(F)(F)F)cc1Cl CC(=O)c1cccc(Br)c1 ZINC000000167233 32/84/52/166328452 JYAQYXOVOHJRCS-UHFFFAOYSA-N 0 199.047 AF 2.652 0 Anodyne ref AFAARN CC(=O)c1cccc(Br)c1 O=C(Nc1ccccc1)c1ccco1 ZINC000000227173 33/27/04/169332704 XHVDWCKBZSFUDE-UHFFFAOYSA-N 0 187.198 AF 2.532 0 Anodyne ref AFAARN O=C(Nc1ccccc1)c1ccco1 Cc1cc(Cl)nc2ccc(O)cc12 ZINC000000242731 93/20/75/342932075 QXJYCJKEMJEVDS-UHFFFAOYSA-N 0 193.633 AF 2.902 0 Anodyne ref AFAARN Cc1cc(Cl)nc2ccc(O)cc12 Cc1ccc(-c2cccc(N)c2)o1 ZINC000000295248 93/29/64/342932964 AYFFRNXUEKOLES-UHFFFAOYSA-N 0 173.215 AF 2.837 0 Anodyne ref AFAARN Cc1ccc(-c2cccc(N)c2)o1 c1csc(-c2ccncc2)c1 ZINC000000334311 27/55/62/351275562 KHTGYJRTNNIIBM-UHFFFAOYSA-N 0 161.229 AF 2.81 0 Anodyne ref AFAARN c1csc(-c2ccncc2)c1 CCc1cccc2c(C=O)c[nH]c12 ZINC000000338895 93/44/04/342934404 DKTNMUOPASFCOT-UHFFFAOYSA-N 0 173.215 AF 2.543 0 Anodyne ref AFAARN CCc1cccc2c(C=O)c[nH]c12 O=C(O)c1ccc(Cl)cc1Cl ZINC000000340730 35/72/35/169357235 ATCRIUVQKHMXSH-UHFFFAOYSA-N -1 191.013 AF 2.692 0 Anodyne ref AFAARM O=C([O-])c1ccc(Cl)cc1Cl in-vitro CC(C)(C)C(=O)Nc1ccccc1 ZINC000000343127 34/58/39/166345839 LWJNWXYSLBGWDU-UHFFFAOYSA-N 0 177.247 AF 2.671 0 Anodyne ref AFAARN CC(C)(C)C(=O)Nc1ccccc1 in-vitro Sc1ccc(Cl)cc1 ZINC000000388159 93/55/75/342935575 VZXOZSQDJJNBRC-UHFFFAOYSA-N -1 144.626 AF 2.629 0 Anodyne ref AFAARM [S-]c1ccc(Cl)cc1 Clc1ccccc1Cl ZINC000000388506 02/51/68/169025168 RFFLAFLAYFXFSW-UHFFFAOYSA-N 0 147.004 AF 2.993 0 Anodyne ref AFAARN Clc1ccccc1Cl in-vitro Clc1ccc(Cl)cc1 ZINC000000388507 02/30/80/169023080 OCJBOOLMMGQPQU-UHFFFAOYSA-N 0 147.004 AF 2.993 0 Anodyne ref AFAARN Clc1ccc(Cl)cc1 in-man biogenic Oc1cccc(Cl)c1Cl ZINC000000388511 93/59/20/342935920 UMPSXRYVXUPCOS-UHFFFAOYSA-N 0 163.003 AF 2.699 1 Anodyne mid AFAAMN Oc1cccc(Cl)c1Cl in-vitro Oc1cccc(Cl)c1Cl ZINC000000388511 93/59/19/342935919 UMPSXRYVXUPCOS-UHFFFAOYSA-N -1 163.003 AF 2.699 0 Anodyne ref AFAARM [O-]c1cccc(Cl)c1Cl in-vitro Oc1ccc(Cl)c(Cl)c1 ZINC000000388513 93/60/12/342936012 WDNBURPWRNALGP-UHFFFAOYSA-N -1 163.003 AF 2.699 3 Anodyne high AFAAHM [O-]c1ccc(Cl)c(Cl)c1 in-vitro Oc1ccc(Cl)c(Cl)c1 ZINC000000388513 93/60/11/342936011 WDNBURPWRNALGP-UHFFFAOYSA-N 0 163.003 AF 2.699 0 Anodyne ref AFAARN Oc1ccc(Cl)c(Cl)c1 in-vitro Cc1ccc(Br)cc1F ZINC000000389649 93/60/66/342936066 YZFVUQSAJMLFOZ-UHFFFAOYSA-N 0 189.027 AF 2.897 0 Anodyne ref AFAARN Cc1ccc(Br)cc1F Fc1cccc(Br)c1F ZINC000000389656 08/56/06/169085606 RKWWASUTWAFKHA-UHFFFAOYSA-N 0 192.99 AF 2.727 0 Anodyne ref AFAARN Fc1cccc(Br)c1F CCCc1nc2ccccc2[nH]1 ZINC000000394878 11/32/21/167113221 FBLJZPQLNMVEMR-UHFFFAOYSA-N 1 160.22 AF 2.515 2 Anodyne low AFAALO CCCc1[nH]c2ccccc2[nH+]1 CCCc1nc2ccccc2[nH]1 ZINC000000394878 11/32/16/167113216 FBLJZPQLNMVEMR-UHFFFAOYSA-N 0 160.22 AF 2.515 0 Anodyne ref AFAARN CCCc1nc2ccccc2[nH]1 Fc1ccc(Br)cc1 ZINC000000402617 46/20/34/534462034 AITNMTXHTIIIBB-UHFFFAOYSA-N 0 175.0 AF 2.588 0 Anodyne ref AFAARN Fc1ccc(Br)cc1 Fc1ccccc1Br ZINC000000404312 08/72/44/169087244 IPWBFGUBXWMIPR-UHFFFAOYSA-N 0 175.0 AF 2.588 0 Anodyne ref AFAARN Fc1ccccc1Br Fc1cccc(Br)c1 ZINC000000404313 08/57/32/169085732 QDFKKJYEIFBEFC-UHFFFAOYSA-N 0 175.0 AF 2.588 0 Anodyne ref AFAARN Fc1cccc(Br)c1 Sc1ccccc1Br ZINC000000404763 99/54/52/170995452 YUQUNWNSQDULTI-UHFFFAOYSA-N -1 189.077 AF 2.738 0 Anodyne ref AFAARM [S-]c1ccccc1Br CC(=O)Nc1cccc2ccccc12 ZINC000000408695 93/91/62/342939162 OKQIEBVRUGLWOR-UHFFFAOYSA-N 0 185.226 AF 2.798 0 Anodyne ref AFAARN CC(=O)Nc1cccc2ccccc12 in-vitro CC[C@@H](C)Oc1ccc(C(=O)O)cc1 ZINC000000489618 48/35/91/167483591 LCMFDJQAHNDLEI-MRVPVSSYSA-N -1 194.23 AF 2.562 0 Anodyne ref AFAARM CC[C@@H](C)Oc1ccc(C(=O)[O-])cc1 CC[C@H](C)Oc1ccc(C(=O)O)cc1 ZINC000000489619 94/00/27/342940027 LCMFDJQAHNDLEI-QMMMGPOBSA-N -1 194.23 AF 2.562 0 Anodyne ref AFAARM CC[C@H](C)Oc1ccc(C(=O)[O-])cc1 CC(=O)c1ccccc1Br ZINC000000572837 32/93/53/166329353 PIMNFNXBTGPCIL-UHFFFAOYSA-N 0 199.047 AF 2.652 0 Anodyne ref AFAARN CC(=O)c1ccccc1Br CC(=O)c1ccc(Cl)cc1 ZINC000000896324 32/50/89/166325089 BUZYGTVTZYSBCU-UHFFFAOYSA-N 0 154.596 AF 2.543 0 Anodyne ref AFAARN CC(=O)c1ccc(Cl)cc1 in-vitro c1ccc(-c2ccc[nH]2)cc1 ZINC000000967488 28/31/70/351283170 IRTLROCMFSDSNF-UHFFFAOYSA-N 0 143.189 AF 2.682 0 Anodyne ref AFAARN c1ccc(-c2ccc[nH]2)cc1 Cc1ccc(C(C)C)c(O)c1 ZINC000000967597 94/23/76/342942376 MGSRCZKZVOBKFT-UHFFFAOYSA-N 0 150.221 AF 2.824 0 Anodyne ref AFAARN Cc1ccc(C(C)C)c(O)c1 fda biogenic Oc1ccc2ccccc2c1 ZINC000000967928 28/31/49/351283149 JWAZRIHNYRIHIV-UHFFFAOYSA-N 0 144.173 AF 2.545 0 Anodyne ref AFAARN Oc1ccc2ccccc2c1 world endogenous O=C1c2ccccc2-c2ccccc21 ZINC000000968253 39/34/02/169393402 YLQWCDOCJODRMT-UHFFFAOYSA-N 0 180.206 AF 2.898 0 Anodyne ref AFAARN O=C1c2ccccc2-c2ccccc21 in-vitro O=C1c2ccccc2Cc2ccccc21 ZINC000001017610 39/41/08/169394108 RJGDLRCDCYRQOQ-UHFFFAOYSA-N 0 194.233 AF 2.822 0 Anodyne ref AFAARN O=C1c2ccccc2Cc2ccccc21 in-vivo Cc1cc(C)c(C)cc1C ZINC000001295393 94/42/33/342944233 SQNZJJAZBFDUTD-UHFFFAOYSA-N 0 134.222 AF 2.92 0 Anodyne ref AFAARN Cc1cc(C)c(C)cc1C in-vitro CCCC1CCC(C(=O)O)CC1 ZINC000001405438 94/49/62/342944962 QCNUKEGGHOLBES-UHFFFAOYSA-N -1 170.252 AF 2.678 0 Anodyne ref AFAARM CCCC1CCC(C(=O)[O-])CC1 COc1ccc2ccccc2c1C=O ZINC000001410772 26/55/36/168265536 YIQGLTKAOHRZOL-UHFFFAOYSA-N 0 186.21 AF 2.661 0 Anodyne ref AFAARN COc1ccc2ccccc2c1C=O O=C(O)/C=C/c1cccc2ccccc12 ZINC000001446446 33/45/13/169334513 WPXMLUUYWNHQOR-CMDGGOBGSA-N -1 198.221 AF 2.938 0 Anodyne ref AFAARM O=C([O-])/C=C/c1cccc2ccccc12 c1ccc(CNCc2ccccc2)cc1 ZINC000001504123 28/61/72/351286172 BWLUMTFWVZZZND-UHFFFAOYSA-N 0 197.281 AF 2.976 3 Anodyne high AFAAHN c1ccc(CNCc2ccccc2)cc1 c1ccc(CNCc2ccccc2)cc1 ZINC000001504123 28/61/66/351286166 BWLUMTFWVZZZND-UHFFFAOYSA-N 1 197.281 AF 2.976 0 Anodyne ref AFAARO c1ccc(C[NH2+]Cc2ccccc2)cc1 CCCCCCCC=O ZINC000001529222 94/65/53/342946553 NUJGJRNETVAIRJ-UHFFFAOYSA-N 0 128.215 AF 2.546 0 Mild ref AFEARN CCCCCCCC=O in-man endogenous NC(c1ccccc1)c1ccccc1 ZINC000001561887 16/81/49/169168149 MGHPNCMVUAKAIE-UHFFFAOYSA-N 0 183.254 AF 2.735 3 Anodyne high AFAAHN NC(c1ccccc1)c1ccccc1 in-vitro NC(c1ccccc1)c1ccccc1 ZINC000001561887 16/81/47/169168147 MGHPNCMVUAKAIE-UHFFFAOYSA-N 1 183.254 AF 2.735 2 Anodyne low AFAALO [NH3+]C(c1ccccc1)c1ccccc1 in-vitro Oc1ccc(Cc2ccccc2)cc1 ZINC000001586387 59/53/83/325595383 HJSPWKGEPDZNLK-UHFFFAOYSA-N 0 184.238 AF 2.983 0 Anodyne ref AFAARN Oc1ccc(Cc2ccccc2)cc1 in-vitro CC(=O)c1ccccc1Cl ZINC000001598575 33/08/43/166330843 ZDOYHCIRUPHUHN-UHFFFAOYSA-N 0 154.596 AF 2.543 0 Anodyne ref AFAARN CC(=O)c1ccccc1Cl in-vitro CC(C)(C)C1CCC(N)CC1 ZINC000001604050 34/97/31/166349731 BGNLXETYTAAURD-UHFFFAOYSA-N 1 155.285 AF 2.55 0 Anodyne ref AFAARO CC(C)(C)C1CCC([NH3+])CC1 CC(C)C(C)C(C)C ZINC000001615325 29/07/93/351290793 RLPGDEORIPLBNF-UHFFFAOYSA-N 0 114.232 AF 2.935 0 Anodyne ref AFAARN CC(C)C(C)C(C)C in-vitro metabolite Brc1ccsc1 ZINC000001626895 01/03/20/166010320 XCMISAPCWHTVNG-UHFFFAOYSA-N 0 163.039 AF 2.511 0 Anodyne ref AFAARN Brc1ccsc1 S=c1[nH]ccc2ccccc12 ZINC000001648613 29/16/44/351291644 IOYIDSMWPLNHRC-UHFFFAOYSA-N 0 161.229 AF 2.897 0 Anodyne ref AFAARN S=c1[nH]ccc2ccccc12 CCCc1ccc(OC)cc1 ZINC000001670361 41/13/57/574411357 KBHWKXNXTURZCD-UHFFFAOYSA-N 0 150.221 AF 2.648 0 Anodyne ref AFAARN CCCc1ccc(OC)cc1 in-man endogenous Brc1cccs1 ZINC000001673392 00/91/52/166009152 TUCRZHGAIRVWTI-UHFFFAOYSA-N 0 163.039 AF 2.511 0 Anodyne ref AFAARN Brc1cccs1 in-vitro Nc1ccc(Cc2ccccc2)cc1 ZINC000001675835 00/04/31/171000431 WDTRNCFZFQIWLM-UHFFFAOYSA-N 0 183.254 AF 2.86 0 Clean ref AFCARN Nc1ccc(Cc2ccccc2)cc1 CC(C)c1ccccc1O ZINC000001680692 41/14/19/574411419 CRBJBYGJVIBWIY-UHFFFAOYSA-N 0 136.194 AF 2.516 0 Anodyne ref AFAARN CC(C)c1ccccc1O in-man endogenous CC(C)(C)C1CCC(C(=O)O)CC1 ZINC000001683860 34/83/17/166348317 QVQKEGYITJBHRQ-UHFFFAOYSA-N -1 184.279 AF 2.924 0 Anodyne ref AFAARM CC(C)(C)C1CCC(C(=O)[O-])CC1 CCCCOc1ccc(C(=O)O)cc1 ZINC000001690099 95/89/11/342958911 LAUFPZPAKULAGB-UHFFFAOYSA-N -1 194.23 AF 2.564 0 Anodyne ref AFAARM CCCCOc1ccc(C(=O)[O-])cc1 CCCCOc1ccc(O)cc1 ZINC000001690127 95/89/84/342958984 MBGGFXOXUIDRJD-UHFFFAOYSA-N 0 166.22 AF 2.571 0 Anodyne ref AFAARN CCCCOc1ccc(O)cc1 in-vitro O=[N+]([O-])c1cc(Cl)ccc1Cl ZINC000001693389 00/09/52/171000952 RZKKOBGFCAHLCZ-UHFFFAOYSA-N 0 192.001 AF 2.902 0 Bother ref AFBARN O=[N+]([O-])c1cc(Cl)ccc1Cl Cc1ccc(Br)cc1 ZINC000001693579 00/07/33/171000733 ZBTMRBYMKUEVEU-UHFFFAOYSA-N 0 171.037 AF 2.758 0 Anodyne ref AFAARN Cc1ccc(Br)cc1 Cc1ccccc1Br ZINC000001693580 00/08/06/171000806 QSSXJPIWXQTSIX-UHFFFAOYSA-N 0 171.037 AF 2.758 0 Anodyne ref AFAARN Cc1ccccc1Br Cc1cc(C)cc(C)c1 ZINC000001699890 96/01/63/342960163 AUHZEENZYGFFBQ-UHFFFAOYSA-N 0 120.195 AF 2.612 0 Anodyne ref AFAARN Cc1cc(C)cc(C)c1 in-man biogenic C=C(C)c1ccccc1 ZINC000001699968 13/23/60/166132360 XYLMUPLGERFSHI-UHFFFAOYSA-N 0 118.179 AF 2.72 0 Mild ref AFEARN C=C(C)c1ccccc1 in-man Nc1cccc(-c2ccccc2)c1 ZINC000001746590 29/53/40/169295340 MUNOBADFTHUUFG-UHFFFAOYSA-N 0 169.227 AF 2.936 0 Anodyne ref AFAARN Nc1cccc(-c2ccccc2)c1 in-vitro Cc1cc(Br)ccc1C#N ZINC000001758063 96/38/60/342963860 LPEBMDFRIKYFCF-UHFFFAOYSA-N 0 196.047 AF 2.629 0 Mild ref AFEARN Cc1cc(Br)ccc1C#N S=c1cc[nH]c2ccccc12 ZINC000001767408 29/94/64/351299464 ROYCCMJSURLMLI-UHFFFAOYSA-N 0 161.229 AF 2.897 0 Anodyne ref AFAARN S=c1cc[nH]c2ccccc12 CC1(C)C=Cc2ccccc2O1 ZINC000001841181 66/72/70/166667270 SAXKWTPDZMBKSQ-UHFFFAOYSA-N 0 160.216 AF 2.871 0 Anodyne ref AFAARN CC1(C)C=Cc2ccccc2O1 CCCCc1ccc(C(=O)O)cc1 ZINC000002022964 00/38/35/171003835 JFKUBRAOUZEZSL-UHFFFAOYSA-N -1 178.231 AF 2.727 0 Anodyne ref AFAARM CCCCc1ccc(C(=O)[O-])cc1 CC(C)Nc1ccccc1 ZINC000002031136 96/75/38/342967538 FRCFWPVMFJMNDP-UHFFFAOYSA-N 0 135.21 AF 2.507 0 Anodyne ref AFAARN CC(C)Nc1ccccc1