CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 ZINC000000001982 11/65/32/361116532 DBABZHXKTCFAPX-UHFFFAOYSA-N -1 285.365 CE 2.196 0 Anodyne ref CEAARM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1 fda CCOC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 ZINC000000030661 50/99/21/169509921 JJWKHNYMWXFXJG-UHFFFAOYSA-N 0 289.375 CE 2.421 0 Anodyne ref CEAARN CCOC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000000031014 11/77/32/361117732 SRKXFJVRNPZOHM-LBPRGKRZSA-N 0 279.311 CE 2.241 0 Anodyne ref CEAARN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000000031015 50/98/25/169509825 SRKXFJVRNPZOHM-GFCCVEGCSA-N 0 279.311 CE 2.241 0 Anodyne ref CEAARN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 Cc1cc(Br)ccc1N1C[C@@H](C(=O)O)CC1=O ZINC000000035210 11/85/15/361118515 XZOKUZNXZRYKBF-QMMMGPOBSA-N -1 298.136 CE 2.195 0 Anodyne ref CEAARM Cc1cc(Br)ccc1N1C[C@@H](C(=O)[O-])CC1=O Cc1cc(Br)ccc1N1C[C@H](C(=O)O)CC1=O ZINC000000035211 11/90/35/361119035 XZOKUZNXZRYKBF-MRVPVSSYSA-N -1 298.136 CE 2.195 0 Anodyne ref CEAARM Cc1cc(Br)ccc1N1C[C@H](C(=O)[O-])CC1=O C[C@H](NC(=O)CSc1nnc(N)s1)c1ccccc1 ZINC000000036088 51/21/27/169512127 GVRSEYMLXNPJIN-QMMMGPOBSA-N 0 294.405 CE 2.09 0 Anodyne ref CEAARN C[C@H](NC(=O)CSc1nnc(N)s1)c1ccccc1 C[C@@H](NC(=O)CSc1nnc(N)s1)c1ccccc1 ZINC000000036089 11/91/67/361119167 GVRSEYMLXNPJIN-MRVPVSSYSA-N 0 294.405 CE 2.09 0 Anodyne ref CEAARN C[C@@H](NC(=O)CSc1nnc(N)s1)c1ccccc1 O=C(O)c1cc2nc(C(F)F)cc(C(F)F)n2n1 ZINC000000039414 12/04/65/361120465 FRAHNBWWMSAPGA-UHFFFAOYSA-N -1 263.15 CE 2.303 0 Anodyne ref CEAARM O=C([O-])c1cc2nc(C(F)F)cc(C(F)F)n2n1 O=C1C=CC(=O)N1c1ccc(OC(F)(F)F)cc1 ZINC000000040204 51/43/73/169514373 QNYNUXQOTWCDOQ-UHFFFAOYSA-N 0 257.167 CE 2.015 0 Anodyne ref CEAARN O=C1C=CC(=O)N1c1ccc(OC(F)(F)F)cc1 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 CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C ZINC000000050843 12/13/40/361121340 DIIWSYPKAJVXBV-UHFFFAOYSA-N 0 251.282 CE 2.052 0 Anodyne ref CEAARN CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C in-vitro biogenic 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 O=C(O)c1ccccc1SCC(=O)N1CCCCC1 ZINC000000054572 51/96/46/169519646 CNQMXDHBVWJPBP-UHFFFAOYSA-N -1 279.361 CE 2.489 0 Anodyne ref CEAARM O=C([O-])c1ccccc1SCC(=O)N1CCCCC1 O=C1c2ccccc2C(=O)N1CNc1ccccc1 ZINC000000055174 12/23/71/361122371 YQBGAGYLFPRNEM-UHFFFAOYSA-N 0 252.273 CE 2.352 0 Anodyne ref CEAARN O=C1c2ccccc2C(=O)N1CNc1ccccc1 Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000056591 35/54/01/295355401 DMZVYFFBWHBWMO-UHFFFAOYSA-N 0 278.289 CE 2.01 0 Bother ref CEBARN Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 in-vitro O=Cc1coc2ccc(Br)cc2c1=O ZINC000000057930 12/24/56/361122456 PCEZXSJBHMOQFT-UHFFFAOYSA-N 0 253.051 CE 2.368 0 Anodyne ref CEAARN O=Cc1coc2ccc(Br)cc2c1=O O=c1ccc(-c2ccc(Br)cc2)n[nH]1 ZINC000000058220 39/46/55/280394655 SXDHLGDAZQDUBI-UHFFFAOYSA-N 0 251.083 CE 2.199 0 Anodyne ref CEAARN O=c1ccc(-c2ccc(Br)cc2)n[nH]1 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=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21 ZINC000000058376 12/28/10/361122810 YIIIUEPNRRQDPZ-UHFFFAOYSA-N 0 292.338 CE 2.345 0 Clean ref CECARN O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21 Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 ZINC000000058794 12/27/69/361122769 FEPILVGKCQHGLG-UHFFFAOYSA-N -2 291.328 CE 2.494 3 Anodyne high CEAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 ZINC000000058794 12/27/60/361122760 FEPILVGKCQHGLG-UHFFFAOYSA-N -1 291.328 CE 2.494 0 Anodyne ref CEAARM Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1 COc1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O ZINC000000059300 44/78/20/394447820 PJTNHPSITVYQPK-UHFFFAOYSA-N -1 297.266 CE 2.194 0 Anodyne ref CEAARM COc1ccccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O O=C(O)c1ccccc1N1C(=O)c2ccccc2C1=O ZINC000000061491 26/97/13/304269713 RSKJDIQHYKWJLS-UHFFFAOYSA-N -1 267.24 CE 2.185 0 Anodyne ref CEAARM O=C([O-])c1ccccc1N1C(=O)c2ccccc2C1=O CCOC(=O)c1c(NC(=O)CC#N)sc(C)c1C ZINC000000064988 44/77/67/394447767 LYRZSPUDELNYMY-UHFFFAOYSA-N 0 266.322 CE 2.394 0 Mild ref CEEARN CCOC(=O)c1c(NC(=O)CC#N)sc(C)c1C CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1 ZINC000000065442 44/77/83/394447783 QSCOVHJDMBRUBW-ZDUSSCGKSA-N 0 284.319 CE 2.13 0 Anodyne ref CEAARN CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccccc1 CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1 ZINC000000065445 67/06/96/285670696 QSCOVHJDMBRUBW-CYBMUJFWSA-N 0 284.319 CE 2.13 0 Anodyne ref CEAARN CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccccc1 O=C(O)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 ZINC000000074231 12/38/22/361123822 WMACFMOMYRKMOJ-LURJTMIESA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 O=C(O)[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 ZINC000000074233 12/38/92/361123892 WMACFMOMYRKMOJ-ZCFIWIBFSA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1 CCOC(=O)c1cc(CC)sc1NC(=O)CC#N ZINC000000080300 16/01/70/528160170 MCAUJJNYJDPSMX-UHFFFAOYSA-N 0 266.322 CE 2.339 0 Mild ref CEEARN CCOC(=O)c1cc(CC)sc1NC(=O)CC#N CC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1 ZINC000000084718 53/07/53/169530753 UNBYRRRFRXRQPW-UHFFFAOYSA-N 0 266.256 CE 2.085 0 Anodyne ref CEAARN CC(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1 O=C(O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 ZINC000000084822 12/53/12/361125312 FGFXAMXLGBFURZ-LURJTMIESA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 O=C(O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 ZINC000000084826 53/06/75/169530675 FGFXAMXLGBFURZ-ZCFIWIBFSA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000000089331 12/68/80/361126880 LVURQKNAXNXJLD-UHFFFAOYSA-N 0 255.203 CE 2.216 0 Anodyne ref CEAARN Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1 O=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000000093965 12/82/49/361128249 NJJQFZCOSJYBII-UHFFFAOYSA-N 0 265.268 CE 2.165 0 Anodyne ref CEAARN O=C(CN1C(=O)c2ccccc2C1=O)c1ccccc1 O=C(O)[C@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000000101655 20/23/98/304202398 IYXKNSQXIDNVDV-BDAKNGLRSA-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 ZINC000000101655 20/23/94/304202394 IYXKNSQXIDNVDV-BDAKNGLRSA-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 ZINC000000101657 12/77/65/361127765 IYXKNSQXIDNVDV-RKDXNWHRSA-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 ZINC000000101657 12/77/57/361127757 IYXKNSQXIDNVDV-RKDXNWHRSA-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 Cc1cccc(NC(=O)CSc2nnc(N)s2)c1 ZINC000000102519 12/91/83/361129183 BQCCVHSSFCHRHZ-UHFFFAOYSA-N 0 280.378 CE 2.16 0 Anodyne ref CEAARN Cc1cccc(NC(=O)CSc2nnc(N)s2)c1 O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21 ZINC000000106815 12/91/23/361129123 VKHFCSUJWZRISS-UHFFFAOYSA-N 0 295.341 CE 2.219 2 Anodyne low CEAALN O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21 O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21 ZINC000000106815 12/91/19/361129119 VKHFCSUJWZRISS-UHFFFAOYSA-N -1 295.341 CE 2.219 0 Anodyne ref CEAARM O=C1OCc2cc([N-]S(=O)(=O)c3cccs3)ccc21 CCOC(=O)[C@]1(c2ccccc2)NC(=O)c2ccccc2N1 ZINC000000107037 12/94/13/361129413 NLWMXPHIGTZMMR-KRWDZBQOSA-N 0 296.326 CE 2.258 0 Anodyne ref CEAARN CCOC(=O)[C@]1(c2ccccc2)NC(=O)c2ccccc2N1 CCOC(=O)[C@@]1(c2ccccc2)NC(=O)c2ccccc2N1 ZINC000000107039 44/82/15/394448215 NLWMXPHIGTZMMR-QGZVFWFLSA-N 0 296.326 CE 2.258 0 Anodyne ref CEAARN CCOC(=O)[C@@]1(c2ccccc2)NC(=O)c2ccccc2N1 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 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 CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 ZINC000000122173 20/16/74/278201674 NCUSGHYMFPTESZ-NSHDSACASA-N 0 296.392 CE 2.208 0 Anodyne ref CEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 ZINC000000122175 20/18/57/278201857 NCUSGHYMFPTESZ-LLVKDONJSA-N 0 296.392 CE 2.208 0 Anodyne ref CEAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC1 ZINC000000122344 13/18/45/361131845 WDBLKANQIMBLDU-UHFFFAOYSA-N 0 254.673 CE 2.484 0 Bother ref CEBARN O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC1 CN(C1CCCCC1)S(=O)(=O)c1ccc(N)cc1 ZINC000000122548 13/14/02/361131402 BIWPQNWGSVWCPP-UHFFFAOYSA-N 0 268.382 CE 2.222 0 Anodyne ref CEAARN CN(C1CCCCC1)S(=O)(=O)c1ccc(N)cc1 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 O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1 ZINC000000124018 13/14/34/361131434 NPKISZUVEBESJI-CQSZACIVSA-N -1 269.3 CE 2.112 0 Anodyne ref CEAARM O=C(N[C@H](Cc1ccccc1)C(=O)[O-])c1ccccc1 in-vitro COc1ccccc1N1C(=O)C(Cl)=C(Cl)C1=O ZINC000000130643 05/16/75/278051675 BZCLVZUUOCDZAQ-UHFFFAOYSA-N 0 272.087 CE 2.258 0 Anodyne ref CEAARN COc1ccccc1N1C(=O)C(Cl)=C(Cl)C1=O 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 O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O ZINC000000149792 13/62/82/361136282 ICDZUDIRGRAYIV-UHFFFAOYSA-N -1 295.294 CE 2.224 0 Anodyne ref CEAARM O=C([O-])c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O O=C(O)[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1 ZINC000000151468 13/63/36/361136336 GOCPCJNONCMHLZ-LURJTMIESA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1 O=C(O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1 ZINC000000151470 13/58/20/361135820 GOCPCJNONCMHLZ-ZCFIWIBFSA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1 COc1cc(C#N)cc(Br)c1OC(C)=O ZINC000000151910 55/58/07/169555807 NNJNHFOLUWPTMF-UHFFFAOYSA-N 0 270.082 CE 2.255 0 Mild ref CEEARN COc1cc(C#N)cc(Br)c1OC(C)=O 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 C=CCn1c(S)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000000160246 55/83/20/169558320 GUZZADMBHQNVTA-UHFFFAOYSA-N 0 262.294 CE 2.328 0 Mild ref CEEARN C=CCN1C(=S)N=NC1c1cccc([N+](=O)[O-])c1 COc1cc(Br)c(C(=O)O)cc1OC ZINC000000161475 92/04/47/294920447 HWFCHCRFQWEFMU-UHFFFAOYSA-N -1 261.071 CE 2.165 0 Anodyne ref CEAARM COc1cc(Br)c(C(=O)[O-])cc1OC in-vitro 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=c1[nH]c2ccsc2c(=O)n1-c1ccc(Cl)cc1 ZINC000000162494 20/09/10/285200910 PIIMLRYZWXHKJM-UHFFFAOYSA-N 0 278.72 CE 2.394 0 Anodyne ref CEAARN O=c1[nH]c2ccsc2c(=O)n1-c1ccc(Cl)cc1 COc1cc(C(=O)O)cc(Br)c1OC ZINC000000163325 44/83/99/394448399 ZODURELBYVOPGP-UHFFFAOYSA-N -1 261.071 CE 2.165 0 Anodyne ref CEAARM COc1cc(C(=O)[O-])cc(Br)c1OC Nn1c(S)nnc1-c1cc(Cl)cc(Cl)c1 ZINC000000163414 71/27/07/279712707 HXHXUIPLUMATJO-UHFFFAOYSA-N 0 261.137 CE 2.254 0 Anodyne ref CEAARN NN1C(=S)N=NC1c1cc(Cl)cc(Cl)c1 O=C(CS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000000164284 13/82/46/361138246 DREVPGKOIZVPQV-UHFFFAOYSA-N 0 260.314 CE 2.343 2 Anodyne low CEAALN O=C(CS(=O)(=O)c1ccccc1)c1ccccc1 O=C(CS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000000164284 13/82/38/361138238 DREVPGKOIZVPQV-UHFFFAOYSA-N -1 260.314 CE 2.343 0 Anodyne ref CEAARM O=S(=O)(C=C([O-])c1ccccc1)c1ccccc1 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 COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1 ZINC000000168854 13/91/83/361139183 FMALMPIXWNKZHT-UHFFFAOYSA-N 0 254.293 CE 2.32 0 Anodyne ref CEAARN COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1 CCOC(=O)C1=C(Nc2ccccc2)SCC1=O ZINC000000169827 13/85/09/361138509 YRQHGQZNSXMEGA-UHFFFAOYSA-N -1 263.318 CE 2.189 3 Mild high CEEAHM CCOC(=O)c1c([O-])csc1Nc1ccccc1 CCOC(=O)C1=C(Nc2ccccc2)SCC1=O ZINC000000169827 13/85/02/361138502 YRQHGQZNSXMEGA-UHFFFAOYSA-N 0 263.318 CE 2.189 1 Mild mid CEEAMN CCOC(=O)c1c(O)csc1Nc1ccccc1 CCOC(=O)C1=C(Nc2ccccc2)SCC1=O ZINC000000169827 13/84/91/361138491 YRQHGQZNSXMEGA-UHFFFAOYSA-N -1 263.318 CE 2.189 0 Mild ref CEEARM CCOC(=O)C1=C([O-])CSC1=Nc1ccccc1 CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1 ZINC000000175334 14/00/72/361140072 QAJGZBLGLSUJGX-UHFFFAOYSA-N 0 264.306 CE 2.431 0 Anodyne ref CEAARN CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1 O=C1c2ccccc2C(=O)N1CNc1ccc(F)cc1 ZINC000000175698 56/49/33/169564933 ABKVYGLHDZFOJO-UHFFFAOYSA-N 0 270.263 CE 2.491 0 Anodyne ref CEAARN O=C1c2ccccc2C(=O)N1CNc1ccc(F)cc1 O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000186368 24/64/11/304246411 HBXCMGPWVGKNRS-UHFFFAOYSA-N -1 267.24 CE 2.185 0 Anodyne ref CEAARM O=C([O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1 Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1 ZINC000000190722 14/25/05/361142505 ADALGBTXGIISDM-UHFFFAOYSA-N -2 291.328 CE 2.494 1 Anodyne mid CEAAML Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1 ZINC000000190722 14/25/00/361142500 ADALGBTXGIISDM-UHFFFAOYSA-N -1 291.328 CE 2.494 0 Anodyne ref CEAARM Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1 Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 ZINC000000190727 14/26/70/361142670 ZEUVKKKFDVRMIM-UHFFFAOYSA-N -2 291.328 CE 2.494 3 Anodyne high CEAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1 ZINC000000190727 14/26/67/361142667 ZEUVKKKFDVRMIM-UHFFFAOYSA-N -1 291.328 CE 2.494 0 Anodyne ref CEAARM Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1 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 O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000000194139 25/17/60/304251760 KGHOAEZOEVGKMU-UHFFFAOYSA-N -1 281.267 CE 2.181 0 Anodyne ref CEAARM O=C([O-])c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O COc1ccc(C(=O)N2CCSC2=S)cc1OC ZINC000000201469 57/30/70/169573070 WCBLMXIHSQIOQM-UHFFFAOYSA-N 0 283.374 CE 2.178 0 Anodyne ref CEAARN COc1ccc(C(=O)N2CCSC2=S)cc1OC COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC ZINC000000205369 14/55/29/361145529 XXLAUKXTMHHSHI-UHFFFAOYSA-N 0 276.292 CE 2.316 0 Anodyne ref CEAARN COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC in-vitro biogenic Cc1ccc([C@@H]2CC(=O)c3cnc(N)nc3C2)cc1 ZINC000000209791 00/61/42/281006142 XZIYWAXFXDKMTK-NSHDSACASA-N 0 253.305 CE 2.28 0 Anodyne ref CEAARN Cc1ccc([C@@H]2CC(=O)c3cnc(N)nc3C2)cc1 Cc1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)cc1 ZINC000000209792 96/86/77/280968677 XZIYWAXFXDKMTK-LLVKDONJSA-N 0 253.305 CE 2.28 0 Anodyne ref CEAARN Cc1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)cc1 CCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C ZINC000000215757 57/81/94/169578194 HUNTWKCKPLUKBV-UHFFFAOYSA-N 0 270.638 CE 2.427 0 Anodyne ref CEAARN CCOC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1F ZINC000000224928 32/69/06/280326906 IBYNIGIJFVEIBT-UWVGGRQHSA-N 0 290.25 CE 2.189 0 Bother ref CEBARN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cc([N+](=O)[O-])ccc1F O=C(O)[C@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 ZINC000000236884 17/48/33/304174833 CFGPHPHSFHSBLM-LBPRGKRZSA-N -1 281.311 CE 2.376 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 O=C(O)[C@@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 ZINC000000236885 09/79/73/304097973 CFGPHPHSFHSBLM-GFCCVEGCSA-N -1 281.311 CE 2.376 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 O=Cc1cccn1-c1c(C(=O)O)cnn1-c1ccccc1 ZINC000000257909 15/34/85/361153485 FSDBBTBXAMNMDO-UHFFFAOYSA-N -1 281.271 CE 2.174 0 Anodyne ref CEAARM O=Cc1cccn1-c1c(C(=O)[O-])cnn1-c1ccccc1 CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2 ZINC000000259663 58/98/22/169589822 RXUYBRBHSVBMNN-UHFFFAOYSA-N 0 278.304 CE 2.372 0 Anodyne ref CEAARN CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2 CCOC(=O)CSc1ccc(C(=O)OC)cc1[N+](=O)[O-] ZINC000000259750 15/31/63/361153163 IVGHCWSWZXVJHM-UHFFFAOYSA-N 0 299.304 CE 2.037 0 Bother ref CEBARN CCOC(=O)CSc1ccc(C(=O)OC)cc1[N+](=O)[O-] Cc1c(Cl)cccc1N1C[C@@H](C(=O)O)CC1=O ZINC000000262769 59/09/68/169590968 QSGBFUZXYNNAON-QMMMGPOBSA-N -1 253.685 CE 2.086 0 Anodyne ref CEAARM Cc1c(Cl)cccc1N1C[C@@H](C(=O)[O-])CC1=O Cc1c(Cl)cccc1N1C[C@H](C(=O)O)CC1=O ZINC000000262773 15/41/21/361154121 QSGBFUZXYNNAON-MRVPVSSYSA-N -1 253.685 CE 2.086 0 Anodyne ref CEAARM Cc1c(Cl)cccc1N1C[C@H](C(=O)[O-])CC1=O Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)O)o2)cc1 ZINC000000266769 59/19/96/169591996 FCCWPBSZNPCKRM-UHFFFAOYSA-N -1 294.328 CE 2.401 0 Anodyne ref CEAARM Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)[O-])o2)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 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 Cc1cc(=O)oc2cc(OCC(=O)O)c(Cl)cc12 ZINC000000278241 15/55/37/361155537 ZWRVNXQUKBLRAT-UHFFFAOYSA-N -1 268.652 CE 2.218 0 Anodyne ref CEAARM Cc1cc(=O)oc2cc(OCC(=O)[O-])c(Cl)cc12