CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 ZINC000000000509 44/77/92/394447792 RONZAEMNMFQXRA-INIZCTEOSA-N 1 265.36 CE 2.479 2 Anodyne low CEAALO C[N@H+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 fda CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 ZINC000000000509 44/77/91/394447791 RONZAEMNMFQXRA-INIZCTEOSA-N 1 265.36 CE 2.479 2 Anodyne low CEAALO C[N@@H+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 fda CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 ZINC000000000509 44/77/90/394447790 RONZAEMNMFQXRA-INIZCTEOSA-N 0 265.36 CE 2.479 0 Anodyne ref CEAARN CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 fda Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 ZINC000000013156 11/60/74/361116074 PYZRQGJRPPTADH-UHFFFAOYSA-N 1 256.096 CE 2.01 2 Anodyne low CEAALO Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1 fda Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 ZINC000000013156 11/60/67/361116067 PYZRQGJRPPTADH-UHFFFAOYSA-N 0 256.096 CE 2.01 0 Anodyne ref CEAARN Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 fda COC(=O)c1sc2cc([N+](=O)[O-])ccc2c1N ZINC000000032573 45/63/78/277456378 AVWYTSRBVOQDRA-UHFFFAOYSA-N 0 252.251 CE 2.178 0 Bother ref CEBARN COC(=O)c1sc2cc([N+](=O)[O-])ccc2c1N COc1ccc(C=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000000035780 11/85/67/361118567 LGQORZMQGBSBIF-UHFFFAOYSA-N 0 289.291 CE 2.278 0 Bother ref CEBARN COc1ccc(C=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 ZINC000000039111 11/97/69/361119769 XHEFDIBZLJXQHF-UHFFFAOYSA-N -2 286.239 CE 2.282 3 Clean high CECAHL O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12 aggregator biogenic in-vivo O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 ZINC000000039111 11/97/64/361119764 XHEFDIBZLJXQHF-UHFFFAOYSA-N 0 286.239 CE 2.282 2 Clean low CECALN O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 aggregator biogenic in-vivo O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 ZINC000000039111 11/97/61/361119761 XHEFDIBZLJXQHF-UHFFFAOYSA-N -1 286.239 CE 2.282 0 Clean ref CECARM O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12 aggregator biogenic in-vivo CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O ZINC000000040542 12/00/07/361120007 KTFCVAZGXKEUSN-UHFFFAOYSA-N 0 251.669 CE 2.358 0 Anodyne ref CEAARN CCOC(=O)c1c(Cl)c2ccccc2[nH]c1=O CCCc1cc(=O)oc2cc(OCC(=O)O)ccc12 ZINC000000041422 51/48/31/169514831 QIDUPXBFHWESTC-UHFFFAOYSA-N -1 262.261 CE 2.209 0 Anodyne ref CEAARM CCCc1cc(=O)oc2cc(OCC(=O)[O-])ccc12 O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O ZINC000000047553 12/15/52/361121552 VGEREEWJJVICBM-UHFFFAOYSA-N -1 274.272 CE 2.325 3 Anodyne high CEAAHM O=C(CCc1ccc(O)cc1)c1c(O)cc([O-])cc1O in-man metabolite O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O ZINC000000047553 12/15/45/361121545 VGEREEWJJVICBM-UHFFFAOYSA-N 0 274.272 CE 2.325 0 Anodyne ref CEAARN O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O in-man metabolite O=C(O)CCS(=O)(=O)c1ccc2ccccc2c1 ZINC000000050909 51/79/92/169517992 OSYQPWIOAFNQLP-UHFFFAOYSA-N -1 264.302 CE 2.088 0 Anodyne ref CEAARM O=C([O-])CCS(=O)(=O)c1ccc2ccccc2c1 Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12 ZINC000000055492 96/91/90/278969190 GEOGCSVWNQFJRI-UHFFFAOYSA-N 0 285.347 CE 2.196 0 Anodyne ref CEAARN Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12 Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O)O2 ZINC000000056582 95/17/14/300951714 GLEVLJDDWXEYCO-AWEZNQCLSA-N -1 250.294 CE 2.486 0 Anodyne ref CEAARM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)[O-])O2 in-man endogenous CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1 ZINC000000057532 12/25/62/361122562 BGDKAVGWHJFAGW-INIZCTEOSA-N 0 284.359 CE 2.206 0 Anodyne ref CEAARN CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1 fda CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1 ZINC000000057533 12/24/28/361122428 BGDKAVGWHJFAGW-MRXNPFEDSA-N 0 284.359 CE 2.206 0 Anodyne ref CEAARN CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1 fda O=C(O)c1cc(=O)c2cc(Br)ccc2o1 ZINC000000057932 22/04/73/304220473 QSBZDBNPXSVVHH-UHFFFAOYSA-N -1 269.05 CE 2.254 0 Anodyne ref CEAARM O=C([O-])c1cc(=O)c2cc(Br)ccc2o1 O=C(O)CCc1nc(-c2ccc(Cl)cc2)no1 ZINC000000058347 12/27/99/361122799 PZAHEYNFUFWABS-UHFFFAOYSA-N -1 252.657 CE 2.407 0 Anodyne ref CEAARM O=C([O-])CCc1nc(-c2ccc(Cl)cc2)no1 O=C(O)c1ccc(-n2cnc3ccccc3c2=O)cc1 ZINC000000071984 12/37/59/361123759 GTGLPZFNBPATOL-UHFFFAOYSA-N -1 266.256 CE 2.084 0 Anodyne ref CEAARM O=C([O-])c1ccc(-n2cnc3ccccc3c2=O)cc1 N#CCS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000000095597 12/77/49/361127749 VWMUOSSNHJVPKI-UHFFFAOYSA-N 0 250.106 CE 2.291 0 Mild ref CEEARN N#CCS(=O)(=O)c1ccc(Cl)c(Cl)c1 O=C(O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000000101660 13/79/45/304137945 IYXKNSQXIDNVDV-IUCAKERBSA-N 0 277.267 CE 2.494 2 Anodyne low CEAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000000101660 13/79/42/304137942 IYXKNSQXIDNVDV-IUCAKERBSA-N -1 277.267 CE 2.494 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1 O=C(O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000000101663 12/94/45/361129445 IYXKNSQXIDNVDV-DTWKUNHWSA-N 0 277.267 CE 2.494 2 Anodyne low CEAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000000101663 12/94/38/361129438 IYXKNSQXIDNVDV-DTWKUNHWSA-N -1 277.267 CE 2.494 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1 COC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O ZINC000000107591 12/90/32/361129032 IJJCPMHDLTXVKA-UHFFFAOYSA-N 0 282.679 CE 2.176 2 Anodyne low CEAALN COC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O COC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O ZINC000000107591 12/90/25/361129025 IJJCPMHDLTXVKA-UHFFFAOYSA-N -1 282.679 CE 2.176 0 Anodyne ref CEAARM COC(=O)Cc1c(C)c2cc(Cl)c([O-])cc2oc1=O O=C(O)[C@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1 ZINC000000112576 13/04/84/361130484 XEGOMPWWQGMOQJ-ZETCQYMHSA-N -1 289.209 CE 2.023 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1 O=C(O)[C@@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1 ZINC000000112579 13/00/28/361130028 XEGOMPWWQGMOQJ-SSDOTTSWSA-N -1 289.209 CE 2.023 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1 Cc1c(OCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 ZINC000000116722 13/14/97/361131497 NLSCDENFKALNMR-UHFFFAOYSA-N -1 288.299 CE 2.444 0 Anodyne ref CEAARM Cc1c(OCC(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 COC(=O)/N=c1\[nH]c2ccc(C(=O)c3ccccc3)cc2[nH]1 ZINC000000121541 54/34/50/169543450 OPXLLQIJSORQAM-UHFFFAOYSA-N 0 295.298 CE 2.394 0 Anodyne ref CEAARN COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 fda CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1 ZINC000000123082 44/84/68/394448468 JCOYWDAMLRGLRJ-UHFFFAOYSA-N 0 254.293 CE 2.401 0 Anodyne ref CEAARN CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1 CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000000124116 13/27/85/361132785 GRZXAQPDZOWXCI-ZDUSSCGKSA-N 0 274.32 CE 2.22 0 Anodyne ref CEAARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1 CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000000124120 54/44/26/169544426 GRZXAQPDZOWXCI-CYBMUJFWSA-N 0 274.32 CE 2.22 0 Anodyne ref CEAARN CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1 Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3 ZINC000000134416 37/72/64/301377264 UOCZEAJIBFMNTF-UHFFFAOYSA-N -1 288.299 CE 2.444 0 Anodyne ref CEAARM Cc1cc(OCC(=O)[O-])c2c3c(c(=O)oc2c1)CCCC3 CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 ZINC000000143551 13/47/28/361134728 YVRGGPBWRTYCDP-UHFFFAOYSA-N 0 251.669 CE 2.373 2 Anodyne low CEAALN CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 ZINC000000143551 13/47/25/361134725 YVRGGPBWRTYCDP-UHFFFAOYSA-N -1 251.669 CE 2.373 0 Anodyne ref CEAARM CCn1cc(C(=O)[O-])c(=O)c2cc(Cl)ccc21 O=C(O)Cn1cnc2scc(-c3ccccc3)c2c1=O ZINC000000144769 55/32/12/169553212 SEIQKORHORESIS-UHFFFAOYSA-N -1 286.312 CE 2.21 0 Anodyne ref CEAARM O=C([O-])Cn1cnc2scc(-c3ccccc3)c2c1=O O=C(O)/C=C/c1cc2cccc3c2n(c1=O)CCC3 ZINC000000154335 02/36/66/304023666 JXLXOIXOMHOAGJ-VOTSOKGWSA-N -1 255.273 CE 2.046 0 Anodyne ref CEAARM O=C([O-])/C=C/c1cc2cccc3c2n(c1=O)CCC3 COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 ZINC000000155181 13/72/43/361137243 SODJJEXAWOSSON-UHFFFAOYSA-N 0 274.272 CE 2.346 2 Anodyne low CEAALN COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 in-vitro COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 ZINC000000155181 13/72/37/361137237 SODJJEXAWOSSON-UHFFFAOYSA-N -1 274.272 CE 2.346 1 Anodyne mid CEAAMM COc1ccc(C(=O)c2ccc(OC)cc2O)c([O-])c1 in-vitro COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1 ZINC000000155181 13/72/30/361137230 SODJJEXAWOSSON-UHFFFAOYSA-N -2 274.272 CE 2.346 0 Anodyne ref CEAARL COc1ccc(C(=O)c2ccc(OC)cc2[O-])c([O-])c1 in-vitro CCOC(=O)c1c(Cl)c2ccccc2n(C)c1=O ZINC000000158307 13/75/47/361137547 XUJQDJGGHFNYDY-UHFFFAOYSA-N 0 265.696 CE 2.369 0 Anodyne ref CEAARN CCOC(=O)c1c(Cl)c2ccccc2n(C)c1=O O=[N+]([O-])c1cccnc1-n1cnc(Cl)c1Cl ZINC000000160954 51/64/99/296516499 KUUXUQPCPSURCW-UHFFFAOYSA-N 0 259.052 CE 2.482 0 Bother ref CEBARN O=[N+]([O-])c1cccnc1-n1cnc(Cl)c1Cl CCOC(=O)c1sc(Br)nc1C ZINC000000161952 13/74/93/361137493 CFBIOWPDDZPIDP-UHFFFAOYSA-N 0 250.117 CE 2.391 0 Anodyne ref CEAARN CCOC(=O)c1sc(Br)nc1C O=C(O)c1cnn(-c2ccccc2)c1-n1cccc1 ZINC000000166325 28/01/44/304280144 UOWVLCHBFVAAQI-UHFFFAOYSA-N -1 253.261 CE 2.361 0 Anodyne ref CEAARM O=C([O-])c1cnn(-c2ccccc2)c1-n1cccc1 COC(=O)c1cc(Br)cnc1Cl ZINC000000166383 13/89/06/361138906 MOMQDEDQGJAKII-UHFFFAOYSA-N 0 250.479 CE 2.284 0 Anodyne ref CEAARN COC(=O)c1cc(Br)cnc1Cl O=C(O)c1ccc(CS(=O)(=O)Cc2ccccc2)o1 ZINC000000169078 13/89/56/361138956 GWWKGHAUSZQDIX-UHFFFAOYSA-N -1 280.301 CE 2.093 0 Anodyne ref CEAARM O=C([O-])c1ccc(CS(=O)(=O)Cc2ccccc2)o1 O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000000170228 17/15/14/304171514 FZEBPJBRDFXKIH-HNNXBMFYSA-N -1 281.311 CE 2.338 0 Anodyne ref CEAARM O=C([O-])[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O O=C(O)CCS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000191523 14/24/44/361142444 UPRCODWHIATPJS-UHFFFAOYSA-N -1 283.132 CE 2.242 0 Anodyne ref CEAARM O=C([O-])CCS(=O)(=O)c1cc(Cl)ccc1Cl Cc1ccc(N/N=C2\CCCNC2=O)c(Br)c1 ZINC000000192302 12/68/65/292126865 WJHHTFWGVUINRJ-LFIBNONCSA-N 0 296.168 CE 2.435 0 Mild ref CEEARN Cc1ccc(NN=C2CCCNC2=O)c(Br)c1 Cc1c(CCC(=O)O)c(=O)oc2c(C)c(O)ccc12 ZINC000000205277 14/55/77/361145577 OUROTNVDKVPWEB-UHFFFAOYSA-N -2 262.261 CE 2.133 3 Anodyne high CEAAHL Cc1c(CCC(=O)[O-])c(=O)oc2c(C)c([O-])ccc12 Cc1c(CCC(=O)O)c(=O)oc2c(C)c(O)ccc12 ZINC000000205277 14/55/74/361145574 OUROTNVDKVPWEB-UHFFFAOYSA-N -1 262.261 CE 2.133 0 Anodyne ref CEAARM Cc1c(CCC(=O)[O-])c(=O)oc2c(C)c(O)ccc12 CC(C)COc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 ZINC000000206935 14/52/03/361145203 CDYRCTNSYGHPTR-GFCCVEGCSA-N -2 266.293 CE 2.364 0 Anodyne ref CEAARL CC(C)COc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1 CC(C)COc1ccc([C@H](CC(=O)O)C(=O)O)cc1 ZINC000000206936 57/47/83/169574783 CDYRCTNSYGHPTR-LBPRGKRZSA-N -2 266.293 CE 2.364 0 Anodyne ref CEAARL CC(C)COc1ccc([C@H](CC(=O)[O-])C(=O)[O-])cc1 CC(C)CCN1C(=O)c2ccc(C(=O)O)cc2C1=O ZINC000000210781 14/68/90/361146890 AKPWVBSRTUIHPT-UHFFFAOYSA-N -1 261.277 CE 2.027 0 Anodyne ref CEAARM CC(C)CCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O O=C(O)c1nn(-c2ccccc2)c(=O)c2ccccc12 ZINC000000215217 28/46/99/304284699 IDQNQFANWGYNHH-UHFFFAOYSA-N -1 266.256 CE 2.084 0 Anodyne ref CEAARM O=C([O-])c1nn(-c2ccccc2)c(=O)c2ccccc12 Cc1cccn2c(=O)c(C=O)c(N3CCC(C)CC3)nc12 ZINC000000238344 96/90/69/278969069 TWNYXSVEXVQJOL-UHFFFAOYSA-N 0 285.347 CE 2.052 0 Anodyne ref CEAARN Cc1cccn2c(=O)c(C=O)c(N3CCC(C)CC3)nc12 CC(C)Oc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 ZINC000000255482 15/26/12/361152612 FPHZIGCDKMMMHF-LLVKDONJSA-N -2 252.266 CE 2.117 0 Anodyne ref CEAARL CC(C)Oc1ccc([C@@H](CC(=O)[O-])C(=O)[O-])cc1 CC(C)Oc1ccc([C@H](CC(=O)O)C(=O)O)cc1 ZINC000000255486 15/23/45/361152345 FPHZIGCDKMMMHF-NSHDSACASA-N -2 252.266 CE 2.117 0 Anodyne ref CEAARL CC(C)Oc1ccc([C@H](CC(=O)[O-])C(=O)[O-])cc1 CCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N ZINC000000269450 15/44/07/361154407 XLJYQNIGQHYSHA-UHFFFAOYSA-N 0 279.727 CE 2.344 0 Anodyne ref CEAARN CCOC(=O)c1cnn(Cc2ccc(Cl)cc2)c1N O=C(O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000000274517 15/55/99/361155599 XEPXUQVDJALYCH-UHFFFAOYSA-N -1 283.132 CE 2.242 0 Anodyne ref CEAARM O=C([O-])CCS(=O)(=O)c1ccc(Cl)c(Cl)c1 Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000000276196 15/55/30/361155530 OEXQYCQNIVLZIC-UHFFFAOYSA-N 0 281.359 CE 2.231 0 Clean ref CECARN Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 O=C(O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12 ZINC000000295538 15/80/02/361158002 RQPPZGICNYEPHM-UHFFFAOYSA-N -1 294.31 CE 2.072 0 Anodyne ref CEAARM O=C([O-])Cc1nn(Cc2ccccc2)c(=O)c2ccccc12 Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)O)ccc12 ZINC000000303508 15/90/20/361159020 ZPMUQDKHXOEAMF-VIFPVBQESA-N -1 262.261 CE 2.262 0 Anodyne ref CEAARM Cc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)[O-])ccc12 Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12 ZINC000000303510 15/93/66/361159366 ZPMUQDKHXOEAMF-SECBINFHSA-N -1 262.261 CE 2.262 0 Anodyne ref CEAARM Cc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)[O-])ccc12 O=C(O)Cn1cnc2sc(-c3ccccc3)cc2c1=O ZINC000000308003 60/41/33/169604133 CPBYPPJIQRNDEB-UHFFFAOYSA-N -1 286.312 CE 2.21 0 Anodyne ref CEAARM O=C([O-])Cn1cnc2sc(-c3ccccc3)cc2c1=O O=C(O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000000317836 17/48/68/304174868 LCRHVZDPBWDWSX-ZETCQYMHSA-N -1 273.21 CE 2.143 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 O=C(O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000000317837 09/79/45/304097945 LCRHVZDPBWDWSX-SSDOTTSWSA-N -1 273.21 CE 2.143 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 O=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 ZINC000000321087 16/14/91/361161491 ZRIWXONEOQIGDI-UHFFFAOYSA-N 0 269.3 CE 2.304 0 Anodyne ref CEAARN O=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3 CCOC(=O)COc1ccc2nsnc2c1Cl ZINC000000326325 60/85/19/169608519 ASCKOXMMPDSQNQ-UHFFFAOYSA-N 0 272.713 CE 2.287 0 Anodyne ref CEAARN CCOC(=O)COc1ccc2nsnc2c1Cl COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000000333630 16/24/85/361162485 YRHPTEBYNCHWPW-UHFFFAOYSA-N 0 295.294 CE 2.304 0 Anodyne ref CEAARN COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O O=Cc1sc(=O)n(Cc2ccccc2)c1Cl ZINC000000337262 16/25/68/361162568 MCIMMWBPHJTTOM-UHFFFAOYSA-N 0 253.71 CE 2.424 0 Anodyne ref CEAARN O=Cc1sc(=O)n(Cc2ccccc2)c1Cl COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 ZINC000000346671 15/62/29/295156229 LYYLAXSLLVRTCM-UHFFFAOYSA-N -1 297.266 CE 2.194 0 Clean ref CECARM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O ZINC000000360746 25/19/81/304251981 JVIPLYCGEZUBIO-UHFFFAOYSA-N -1 285.23 CE 2.325 0 Anodyne ref CEAARM O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O O=C(O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 ZINC000000375959 09/80/85/304098085 XARHILSRKCHUAE-LLVKDONJSA-N -1 255.273 CE 2.277 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000000386797 16/92/58/361169258 JSRJQMPXDZBFNI-UHFFFAOYSA-N 0 256.261 CE 2.25 0 Anodyne ref CEAARN Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 Nc1cc(Br)c(O)c(Br)c1 ZINC000000389492 34/77/13/295347713 HFYPXERYZGFDBD-UHFFFAOYSA-N -1 266.92 CE 2.499 1 Anodyne mid CEAAMM Nc1cc(Br)c([O-])c(Br)c1 Nc1cc(Br)c(O)c(Br)c1 ZINC000000389492 34/77/09/295347709 HFYPXERYZGFDBD-UHFFFAOYSA-N 0 266.92 CE 2.499 0 Anodyne ref CEAARN Nc1cc(Br)c(O)c(Br)c1 CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1 ZINC000000392932 16/90/66/361169066 LNKHBRDWRIIROP-UHFFFAOYSA-N -1 251.282 CE 2.41 0 Anodyne ref CEAARM CC(C)(C)OC(=O)NCc1ccc(C(=O)[O-])cc1 Cc1c(C)c2ccc(O[C@@H](C)C(=O)O)cc2oc1=O ZINC000000407777 17/17/05/361171705 HMPAASQVCHUFME-VIFPVBQESA-N -1 262.261 CE 2.262 0 Anodyne ref CEAARM Cc1c(C)c2ccc(O[C@@H](C)C(=O)[O-])cc2oc1=O Cc1c(C)c2ccc(O[C@H](C)C(=O)O)cc2oc1=O ZINC000000407778 17/17/18/361171718 HMPAASQVCHUFME-SECBINFHSA-N -1 262.261 CE 2.262 0 Anodyne ref CEAARM Cc1c(C)c2ccc(O[C@H](C)C(=O)[O-])cc2oc1=O NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000000408016 28/02/15/295280215 CBWZPMAODJSGAT-UHFFFAOYSA-N 1 263.304 CE 2.491 2 Anodyne low CEAALO NNc1nc(-c2ccccc2)c(-c2ccccc2)n[nH+]1 NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000000408016 28/02/13/295280213 CBWZPMAODJSGAT-UHFFFAOYSA-N 0 263.304 CE 2.491 1 Anodyne mid CEAAMN NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000000408016 28/02/11/295280211 CBWZPMAODJSGAT-UHFFFAOYSA-N -1 263.304 CE 2.491 1 Anodyne mid CEAAMM NN=c1nnc(-c2ccccc2)c(-c2ccccc2)[n-]1 NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000000408016 28/02/08/295280208 CBWZPMAODJSGAT-UHFFFAOYSA-N -1 263.304 CE 2.491 0 Anodyne ref CEAARM NN=c1nc(-c2ccccc2)c(-c2ccccc2)n[n-]1 Cc1c(C)c2ccc(OCC(=O)O)c(C)c2oc1=O ZINC000000408780 17/15/87/361171587 JTLUACXHNIEFMA-UHFFFAOYSA-N -1 262.261 CE 2.182 0 Anodyne ref CEAARM Cc1c(C)c2ccc(OCC(=O)[O-])c(C)c2oc1=O COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=O)o2)c1 ZINC000000459749 17/70/77/361177077 VSJXHGDTDJNQEZ-UHFFFAOYSA-N 0 288.255 CE 2.332 0 Anodyne ref CEAARN COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C=O)o2)c1 O=Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1 ZINC000000467728 17/82/74/361178274 CQYVXMJILJPMMR-UHFFFAOYSA-N 0 261.262 CE 2.348 0 Bother ref CEBARN O=Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1 O=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 ZINC000000470422 17/94/35/361179435 ZCCDTCNRWIVGKG-UHFFFAOYSA-N 0 261.262 CE 2.348 0 Bother ref CEBARN O=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 O=C(O)CCC(=O)N1CCCC[C@H]1c1cccnc1 ZINC000000486313 65/42/44/169654244 MVYSHOPERMUPBE-LBPRGKRZSA-N -1 262.309 CE 2.0 0 Anodyne ref CEAARM O=C([O-])CCC(=O)N1CCCC[C@H]1c1cccnc1 CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12 ZINC000000489337 65/48/93/169654893 VBUUPJHPJVEUIA-QMMMGPOBSA-N -1 262.261 CE 2.207 0 Anodyne ref CEAARM CCc1cc(=O)oc2cc(O[C@@H](C)C(=O)[O-])ccc12 CCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)ccc12 ZINC000000489338 18/05/99/361180599 VBUUPJHPJVEUIA-MRVPVSSYSA-N -1 262.261 CE 2.207 0 Anodyne ref CEAARM CCc1cc(=O)oc2cc(O[C@H](C)C(=O)[O-])ccc12 COC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O ZINC000000489451 18/05/93/361180593 OELIOHSMZRDCTF-UHFFFAOYSA-N 0 276.288 CE 2.134 0 Anodyne ref CEAARN COC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C ZINC000000489631 17/99/57/361179957 QLIOOHNAOUXZGF-UHFFFAOYSA-N 0 276.336 CE 2.415 1 Anodyne mid CEAAMN CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C CCOC(=O)c1[nH]c2ccc(OC)cc2c1CN(C)C ZINC000000489631 17/99/48/361179948 QLIOOHNAOUXZGF-UHFFFAOYSA-N 0 276.336 CE 2.415 0 Anodyne ref CEAARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1C[NH+](C)C Brc1nc2c(NCc3ccco3)ncnc2[nH]1 ZINC000000490037 18/03/79/361180379 FHAXPKVEISTXQE-UHFFFAOYSA-N -1 294.112 CE 2.32 3 Anodyne high CEAAHM Brc1nc2ncnc(NCc3ccco3)c2[n-]1 Brc1nc2c(NCc3ccco3)ncnc2[nH]1 ZINC000000490037 18/03/74/361180374 FHAXPKVEISTXQE-UHFFFAOYSA-N -1 294.112 CE 2.32 3 Anodyne high CEAAHM Brc1nc2c(NCc3ccco3)ncnc2[n-]1